What is the molecular formula of Quercetin?

Quercetin has a molecular formula of C 15 H 10 O 7

What is the InChI Key of Quercetin molecule?

The InChI Key of Quercetin is: REFJWTPEDVJJIY-UHFFFAOYSA-N.

What is the molecular weight of Quercetin?

Quercetin presents a molecular weight of 302.24 g/mol.

Quercetin

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Quercetin are summarized together with 3D and 2D structures and relevant physico-chemical properties.

Table of Contents

1. What is Quercetin?
2. 3D Structure
3. Cartesian coordinates
4. 2D Drawing
5. Molecule descriptors
6. Physico-Chemical properties

What is the Quercetin?

The molecule Quercetin presents a molecular formula of C₁₅H₁₀O₇ and its IUPAC name is 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one.

Quercetin is a flavonoid, a type of polyphenol that is widely distributed in the plant kingdom. It is a natural pigment found in a variety of fruits, vegetables, and grains, and is particularly abundant in onions, apples, and tea..

Quercetin has a variety of potential health benefits, including antioxidant, anti-inflammatory, and anti-carcinogenic properties. It has been shown to reduce the risk of chronic diseases such as heart disease, diabetes, and cancer..

Quercetin is believed to have these effects through a number of mechanisms, including the inhibition of inflammation, the scavenging of free radicals, and the modulation of signaling pathways involved in cell proliferation and apoptosis (programmed cell death)..

Quercetin is available in supplement form, but it can also be obtained through the diet by consuming foods that are rich in this flavonoid. Some studies have suggested that quercetin may have a protective effect against certain types of cancer, such as colon, prostate, and breast cancer..

Summary

From all the above, this molecule is a flavonoid that belongs in a variety of fruits, vegetables, and grains. It has a number of potential health benefits, including antioxidant, anti-inflammatory, and anti-carcinogenic properties. It can be obtained through the diet or in supplement form..

3D structure

Cartesian coordinates

Geometry of Quercetin in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

Quercetin REFJWTPEDVJJIY-UHFFFAOYSA-N chemical compound 2D structure molecule svg — Quercetin

Molecule descriptors

IUPAC name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
InChI code	InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
InChI Key	REFJWTPEDVJJIY-UHFFFAOYSA-N
SMILES	c1cc(c(cc1c1c(c(=O)c2c(cc(cc2o1)O)O)O)O)O

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

(+)-3,3',4',5,7-Pentahydroxyflavone
(+)-4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
117-39-5
17Q395
2-(3,4-DIHYDROXYPHENYL)-3,5,7-TRIHYDROXY-4H-BENZOPYRAN-4-ONE
2-(3,4-Dihydroxy-phenyl)-3,5,7-trihydroxy-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one dihydrate
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one #
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromen-4-one
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-chromone;hydrate
2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
3',4',5,7-Tetrahydroxyflavan-3-ol
3',4',5,7-tetrahydroxyflavon-3-ol
3',5,7-Tetrahydroxyflavan-3-ol
3'-hydroxykaempferol
3,3',4',5,7-Pentahydroxyflavone
3,3',4',5,7-Pentahydroxyflavone dihydrate
3,3',4,5,7-Pentahydroxyflavone
3,4',5,5',7-pentahydroxy-Flavone
3,4',5,7-Pentahydroxyflavone
3,5,7,3',4'-Pentahydroxyflavon
3,5,7,3',4'-Pentahydroxyflavone
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-on
3,5,7-trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
3,7,3',4'-Pentahydroxyflavone
3cf8
49643640-FD4C-4B93-BD28-0D7C2021CC52
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
4H-1-Benzopyran-4-one,2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, zirconium(2+) salt (1:1)
4dfu
4mra
74893-81-5
9IKM0I5T1E
AC-19596
AC-29756
ACon1_000560
AI3-26018
BBL005513
BDBM7460
BIDD:ER0315
BIDD:PXR0007
BPBio1_000477
BRD-9794
BRD9794
BRN 0317313
BSPBio_000433
BSPBio_001068
BSPBio_002243
Bio1_000369
Bio1_000858
Bio1_001347
Bio2_000374
Bio2_000854
BiomolKI2_000068
BiomolKI_000062
C.I. 75670
C.I. Natural Yellow 10
C.I. Natural red 1
C.I. Natural yellow 10 & 13
C.I. natural yellow 13
C00389
CCG-40054
CCRIS 1639
CI 75670
CI Natural Yellow 10
CS-3981
CU-01000012502-3
Ci-75670
Corvitin
Cyanidelonon 1522
Cyanidenolon 1522
DB04216
DS-3416
DSSTox_CID_1218
DSSTox_GSID_21218
DSSTox_RID_76017
DivK1c_000485
EU-0100999
Enicostemma Littorale Blume
FT-0603318
FT-0655108
Flavin meletin
Flavone, 3,3',4',5,7-pentahydroxy-
Flavone, 3,3',4',5,7-pentahydroxy-, (+)-
Flavone, 3,4',5,5',7-pentahydroxy-
Flavone,3',4',5,7-pentahydroxy-
GTPL5346
HMS1362F09
HMS1792F09
HMS1923O19
HMS1990F09
HMS3263G19
HMS3267M12
HMS3414J21
HMS3649D04
HMS3656C15
HMS3678J19
HMS501I07
HSDB 3529
HY-18085
IDI1_000485
IDI1_002129
K00029
KBio1_000485
KBio2_000408
KBio2_000584
KBio2_002976
KBio2_003152
KBio2_005544
KBio2_005720
KBio3_000775
KBio3_000776
KBio3_001463
KBioGR_000408
KBioGR_001293
KBioSS_000408
KBioSS_000584
KSC-10-126
KSC-23-76
KUC104418N
KUC107684N
Korvitin
Kvercetin
LDN 0052529
LDN-0052529
LIM-5662
LK87600000
LMPK12110004
LNS-5662
LP00999
Lipoflavon
Lopac-Q-0125
Lopac0_000999
MEGxp0_000381
MFCD00006828
MLS006011766
Maybridge1_008992
Meletin
Meletin;Sophoretin
MixCom3_000183
N1841
NCGC00015870-01
NCGC00015870-02
NCGC00015870-03
NCGC00015870-04
NCGC00015870-05
NCGC00015870-06
NCGC00015870-07
NCGC00015870-08
NCGC00015870-09
NCGC00015870-10
NCGC00015870-11
NCGC00015870-12
NCGC00015870-13
NCGC00015870-14
NCGC00015870-15
NCGC00015870-16
NCGC00015870-17
NCGC00015870-18
NCGC00015870-19
NCGC00015870-21
NCGC00015870-22
NCGC00015870-23
NCGC00015870-24
NCGC00015870-25
NCGC00015870-28
NCGC00015870-48
NCGC00015870-50
NCGC00025016-01
NCGC00025016-02
NCGC00025016-03
NCGC00025016-04
NCGC00025016-05
NCGC00025016-06
NCGC00025016-07
NCGC00025016-08
NCGC00168962-01
NCGC00168962-02
NCGC00168962-03
NCGC00168962-04
NCGC00254218-01
NCGC00259857-01
NCGC00261684-01
NCI-C60106
NCI60_042036
NCIOpen2_007628
NCIOpen2_007882
NINDS_000485
NIOSH/LK8760000
NSC 57655
NSC 9219
NSC-57655
NSC-756660
NSC-9219
NSC324608
NSC57655
NSC58588
NSC756660
NSC9219
Natural Yellow 10
P0042
Prestwick0_000507
Prestwick1_000507
Prestwick2_000507
Prestwick3_000507
Q 0125
Q-200333
Q0025
Q409478
QUE
Quer
Quercetin
Quercetin (Sophoretin)
Quercetin - Sophoretin
Quercetin content
Quercetin, Sophoretin, Meletin, Quercetine
Quercetin-[d3]
Quercetin2H2O
Quercetin; 3,3',4',5,7-Pentahydroxyflavone
Quercetin_sathishkumar
Quercetine
Quercetol
Quercitin
Quertin
Quertine
Ritacetin
S00057
SDCCGSBI-0050972.P003
SGCUT00001
SMP1_000252
SMR000112559
SPECTRUM1500672
SR-01000076098
SR-01000076098-1
SR-01000076098-11
SR-01000076098-3
SR-01000076098-7
SR-01000076098-8
STK365650
SW148203-4
SY057722
Sophoretin
T-Gelb bzw. grun 1
TNP00070
TNP00089
Tocris-1125
WLN: T66 BO EVJ CR CQ DQ & DQ GQ IQ
Xanthaurine
quercetin
s2391
to_000078

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

CAS number (Chemical Abstracts Service Registry Number) is a unique identifier is assigned to every chemical compound indexed in the CAS database.
Beilstein: The Beilstein database is a comprehensive source of information on organic chemistry, including information on chemical structures, properties, and reactions. The Beilstein database assigns unique identifiers which can be used to identify compounds in scientific literature and other sources.
ChEBI (Chemical Entities of Biological Interest): ChEBI is a database of small chemical molecules that are of interest in the field of biology.
PubChem CID (Compound Identifier): PubChem is a database of chemical compounds that is maintained by the National Institutes of Health (NIH).
RTECS number (Registry of Toxic Effects of Chemical Substances): The RTECS is a database of information on the toxic effects of chemicals, including information on their structures and properties.
ChEMBL (Compound Bioactivity Data): ChEMBL is a database of bioactivity data for small molecules, including information on their properties and structures.
CompTox Dashboard (Environmental Protection Agency): The CompTox Dashboard is a database of information on the toxicology and environmental effects of chemicals.

ZINC3869685
CAS-117-39-5
UNII-9IKM0I5T1E
AKOS000511724
BRD-K97399794-001-02-1
BRD-K97399794-001-07-0
BRD-K97399794-001-09-6
BRD-K97399794-001-11-2
BRD-K97399794-335-03-1
DTXSID4021218
CHEMBL50
CHEBI:16243
Tox21_202308
Tox21_300285
Tox21_500999
EINECS 204-187-1
SPBio_000217
SPBio_002354
UPCMLD-DP081
UPCMLD-DP081:001
SCHEMBL19723
SCHEMBL219729
Spectrum_000124
Spectrum2_000059
Spectrum3_000642
Spectrum4_000807
Spectrum5_001389

Physico-Chemical properties

IUPAC name	2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
Molecular formula	C₁₅H₁₀O₇
Molecular weight	302.24
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	78.0
LogP	1.5
Topological polar surface area	131.4

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (K_ow) data is applied in toxicology and drug research. K_ow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(K_ow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å² are required. Thus, molecules with a polar surface area greater than 140 Å² tend to be poorly permeable to cell membranes.