What is the molecular formula of Cianidanol?

Cianidanol has a molecular formula of C 15 H 14 O 6

What is the InChI Key of Cianidanol molecule?

The InChI Key of Cianidanol is: PFTAWBLQPZVEMU-DZGCQCFKSA-N.

What is the molecular weight of Cianidanol?

Cianidanol presents a molecular weight of 290.268 g/mol.

Cianidanol

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

Table of Contents

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

What is the Cianidanol?

The molecule Cianidanol presents a molecular formula of C₁₅H₁₄O₆ and its IUPAC name is (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol.

Cianidanol is a molecule that has shown promise in the treatment of cancer. It is a member of the class of molecules known as catechins, which are found in green tea. Catechins are known to have antioxidant and anti-inflammatory properties. Cianidanol is one of the most potent catechins and has been shown to kill cancer cells in laboratory studies. It is currently being studied in clinical trials as a potential treatment for cancer..

3D structure

Cartesian coordinates

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

2D drawing

Cianidanol PFTAWBLQPZVEMU-DZGCQCFKSA-N chemical compound 2D structure molecule svg — Cianidanol

Molecule descriptors

IUPAC name	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
InChI code	InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
InChI Key	PFTAWBLQPZVEMU-DZGCQCFKSA-N
SMILES	Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@@H](O)C2

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.

( inverted exclamation markA)-Catechin hydrate
(+)-(2R,3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
(+)-(2R:3S)-5,7,3',4'-Tetrahydroxyflavan-3-ol
(+)-2-(3,4-Dihydroxyphenyl)-3,5,7-chromantriol
(+)-3',4',5,7-Tetrahydroxy-2,3-trans-flavan-3-ol
(+)-Catechin Hydrate
(+)-Catechin,(S)
(+)-Catechol
(+)-Cianidanol
(+)-Cyanidan-3-ol
(+)-Cyanidanol
(+)-Cyanidanol-3
(+)-Cyanidol-3
(+)-catechin
(+-)-catechin
(+/-)-catechol
(2R,3S)-(+)-Catechin
(2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-1H-chromene-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol;hydrate
(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
(2R,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol;hydrate
(2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
(2R,3S)-2-[3,4-bis(oxidanyl)phenyl]-3,4-dihydro-2H-chromene-3,5,7-triol;hydrate
(2R,3S)-3,3',4',5,7-Flavanpentol
(2R,3S)-Catechin
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
(2R-trans)-2-(3,4-Dihydroxyphenyl)-3-4-dihydro-2H-1-benzopyran-3,5,7-triol
(3S,2R)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol
100786-01-4
154-23-4
154C234
2,3-Dihydro-4-desoxoquercetin
2,3-trans-catechin
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, (2R-trans)
2-(3,4-Dihydroxyphenyl)-3,5,7-chromanetriol #
2-(3,4-Dihydroxyphenyl)chromane-3,5,7-triol
225937-10-0
2H-1-BENZOPYRAN-3,5,7-TRIOL, 2-(3,4-DIHYDROXYPHENYL)-3,4-DIHYDRO-, (2S,3R)-REL-
2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
2H-1-Benzopyran-3,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R-trans)-
2H-1-benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2R,3S)-
3,3',4',5,7-Flavanpentol
3-Cyanidanol, (+)-
321-01-7
4c94
5J4Y243W61
7295-85-4
8R1V1STN48
A809512
A878497
AB00051886_13
AC-11608
AC-35859
ACon1_001489
AI3-22757
AS-72772
BDBM23416
BDBM60836
BIDD:ER0378
BPBio1_000709
BSPBio_000643
BSPBio_001624
Biocatechin
C 1251
C06562
CATECHIN
CATECHIN, D
CATECHIN, DL-
CATECHOL, (+/-)-
CCG-40007
CCRIS 6855
CIANIDANOL, (+/-)-
CS-3759
Catechin (flavan)
Catechin, d-
Catechin-(+,-) hydrate
Catechinate
Catechine dl-form
Catechinic acid
Catechol (+)
Catechol (flavan)
Catechu
Catechuate
Catechuic acid
Catergen
Cianidanol
Cianidanolum
Cianidol
Cutch (dye)
Cyanidanol
Cyanidanol-3
D-(+)-Catechin
D-Catechin
D-Catechol
D4A04A57-7609-451F-A446-53F4DFAD15F5
D95105
DB14086
DL-Catechin
DL-Catechine
Dexcyanidanol
DivK1c_000647
Drenoliver
EU-0100219
Epicatechin-(-)
Epitope ID:116872
Gambier
H10916
HMS1570A05
HMS1570D15
HMS2097A05
HMS3260L19
HMS502A09
HY-N0898
IDI1_000647
KB 53
KB-53
KBio1_000647
KBio2_000875
KBio2_003443
KBio2_006011
KBio3_001124
KBioGR_002245
KBioSS_000875
KXN
Katha
LMPK12020001
LP00219
Lopac0_000219
MLS001056745
NATURAL BROWN 3 (CUTCH EXTRA OR GAMBIER)
NCGC00017331-01
NCGC00017331-02
NCGC00017331-03
NCGC00017331-04
NCGC00017331-05
NCGC00017331-19
NCGC00093689-01
NCGC00093689-02
NCGC00093689-03
NCGC00260904-01
NCI60_002303
ND-0342
NINDS_000647
NSC 2819
NSC-2819
NSC-755824
NSC2819
NSC755824
Pharmakon1600-00210205
Prestwick0_000642
Prestwick0_000817
Prestwick1_000642
Prestwick1_000817
Prestwick2_000642
Prestwick2_000817
Prestwick3_000642
Prestwick_998
Procyanidin polymer
Q-100183
Q415007
RACEMIC CATECHIN
SBI-0050207.P003
SDCCGMLS-0066526.P001
SDCCGSBI-0050207.P004
SMR000326724
SR-01000075742
SR-01000075742-1
SR-01000075742-10
SR-01000075742-12
SR-01000075742-14
SR-01000075742-7
SR-01000075742-8
SR-01000075742-9
STL570276
Sunkatol No. 1
TNP00270
Tanningenic acid
Teafuran 30A
Transepar
YK-85 Light Yellow Powder 85
Z 7300
Zyma
cid_107957
dl-Catechol
rac-catechin
s3974
s4722
trans-(+)-3,3',4',5,7-Flavanpentol
trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol
trans3,3,4,5,7 pentahydroxyflavane

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.

ZINC119983
UNII-8R1V1STN48
UNII-5J4Y243W61
AKOS015960546
BRD-K58736316-001-07-9
BRD-K58736316-001-08-7
DTXSID3022322
DTXSID001349029
CHEMBL311498
CHEBI:15600
Tox21_500219
EINECS 205-825-1
EINECS 230-731-2
SPBio_000033
SPBio_002564
SPBio_002634
SCHEMBL19741
Spectrum_000395
Spectrum2_000167
Spectrum3_000242
Spectrum4_001763
Spectrum5_000345

Physico-Chemical properties

IUPAC name	(2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Molecular formula	C₁₅H₁₄O₆
Molecular weight	290.268
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	74.33
LogP	1.5
Topological polar surface area	110.4

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.