What is the molecular formula of Troxerutin?

Troxerutin has a molecular formula of C 33 H 42 O 19

What is the InChI Key of Troxerutin molecule?

The InChI Key of Troxerutin is: IYVFNTXFRYQLRP-VVSTWUKXSA-N.

What is the molecular weight of Troxerutin?

Troxerutin presents a molecular weight of 742.675 g/mol.

Troxerutin

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

Table of Contents

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

What is the Troxerutin?

The molecule Troxerutin presents a molecular formula of C₃₃H₄₂O₁₉ and its IUPAC name is 2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one.

Troxerutin is a molecule that belongs in a variety of plants and is known to have a variety of medicinal properties. Troxerutin has been shown to be an effective anti-inflammatory agent, and has also been shown to be effective in the treatment of varicose veins and hemorrhoids. Troxerutin has also been shown to be effective in the treatment of chronic venous insufficiency..

3D structure

Cartesian coordinates

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

2D drawing

Troxerutin IYVFNTXFRYQLRP-VVSTWUKXSA-N chemical compound 2D structure molecule svg — Troxerutin

Molecule descriptors

IUPAC name	2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
InChI code	InChI=1S/C33H42O19/c1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36/h2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3/t14-,21+,23-,24+,26+,27-,28+,29+,32+,33-/m0/s1
InChI Key	IYVFNTXFRYQLRP-VVSTWUKXSA-N
SMILES	C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

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.

085T554
2-(3,4-Bis(2-hydroxyethoxy)phenyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-5-hydroxy-7-(2-hydroxy ethoxy)-4H-1-benzopyran-4-one
2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one
2-(3,4-bis(2-hydroxyethoxy)phenyl)-5-hydroxy-7-(2-hydroxyethoxy)-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yloxy)methyl)tetrahydro-2H-pyran-2-yloxy)-4H-chromen-4-one
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxymethyl]-2-oxanyl]oxy]-1-benzopyran-4-one
2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one
2-[3,4-bis(2-hydroxyethyloxy)phenyl]-7-(2-hydroxyethyloxy)-3-[(2S,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-oxidanyl-chromen-4-one
3',4',7-Tri-O-(b-hydroxyethyl)rutoside
3',4',7-Tris(hydroxyethyl)rutin
3,4,7-TRIS-O-(2-HYDROXYETHYL)RUTIN
3,5-Dihydroxy-3',4',7-tris(2-hydroxyethoxy)flavone 3-rutinoside
3-[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone
3-[6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-delta-glucopyranoside]3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-Flavone
4H-1-BENZOPYRAN-4-ONE, 2-(3,4-BIS(2-HYDROXYETHOXY)PHENYL)-3-((6-O-(6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)-.BETA.-D-GLUCOPYRANOSYL)OXY)-5-HYDROXY-7-(2-HYDROXYETHOXY)-
4H-1-Benzopyran-4-one, 2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-.alpha.-L-mannopyranosyl)-.beta.-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-
4H-1-Benzopyran-4-one,2-[3,4-bis(2-hydroxyethoxy)phenyl]-3-[[6-O-(6-deoxy-a-L-mannopyranosyl)-b-D-glucopyranosyl]oxy]-5-hydroxy-7-(2-hydroxyethoxy)-
55965-63-4
7,3',4'-Tris(O-(2-hydroxyethyl)rutin
7085-55-4
7Y4N11PXO8
808O347B5Y
A837010
BRN 4778232
CCG-270428
CCRIS 1798
CS-8204
D07180
DB13124
DSSTox_CID_25929
DSSTox_GSID_45929
DSSTox_RID_81230
Factor P-zyma
Flavone, 3,5-dihydroxy-3',4',7-tris(2-hydroxyethoxy)-, 3-(6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside)
Flebil
HY-N0139
Helveton
KS-1394
MFCD00893813
NCGC00095147-01
NSC 758937
NSC-758937
O-(.BETA.-HYDROXYETHYL)RUTOSIDE, (3',4',7)-TRI-
O-(beta-hydroxyethyl)-tutinosides (mixture)
Pherarutin
Posorutin
Pur-Rutin
Rufen-P4
Ruven
SUCCINIMIDYLN-METHYLANTHRANILATE
TriHER
Trihydroxyethylrutin
Trihydroxyethylrutoside
Trioxyethylrutin
Tris(hydroxyethyl)rutin
Tris(hydroxyethyl)rutoside
Tris-O-(2-hydroxyethyl)rutin
Tris-O-(b-hydroxyethyl)rutoside
Troksevazin
Troxarutin
Troxarutin-ratiopharm
Troxerutin
Troxerutin (INN)
Troxerutin,(S)
Troxerutina
Troxerutine
Troxerutinum
Vastribil
Veinamitol
Veinamitol Pulver
Venaroid
Veniten
Veno SL
Venoruton P4
Venoruton gel
Vitamin P4
Z 6000
Z-6000
s2369

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.

ZINC85552699
CAS-7085-55-4
UNII-7Y4N11PXO8
UNII-808O347B5Y
AKOS016339659
BRD-K73529671-001-04-5
DTXSID4045929
CHEMBL3182320
Tox21_111450
EINECS 230-389-4
SCHEMBL142110

Physico-Chemical properties

IUPAC name	2-[3,4-bis(2-hydroxyethoxy)phenyl]-5-hydroxy-7-(2-hydroxyethoxy)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Molecular formula	C₃₃H₄₂O₁₉
Molecular weight	742.675
Melting point (ºC)
Boiling point (ºC)
Density (g/cm³)
Molar refractivity	172.69
LogP	-2.7
Topological polar surface area	297.1

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.