ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid (CFc000128436)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:51 UTC

Chemfont ID

CFc000128436

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0,.0,]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₃₂H₃₄O₁₄

Average Molecular Weight

642.61

Monoisotopic Molecular Weight

642.194855775

IUPAC Name

3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0^{3,8}.0^{11,13}]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C(C(O)=C(CC=C(C)C)C(OC2OC(C(O)C(O)C2O)C(O)=O)=C1)C1=COC2=CC3=C(C4OC4C(C)(C)O3)C(O)=C2C1=O

InChI Identifier

InChI=1S/C32H34O14/c1-11(2)6-7-12-14(43-31-26(38)24(36)25(37)28(45-31)30(39)40)8-15(41-5)18(21(12)33)13-10-42-16-9-17-20(23(35)19(16)22(13)34)27-29(44-27)32(3,4)46-17/h6,8-10,24-29,31,33,35-38H,7H2,1-5H3,(H,39,40)

InChI Key

XYNOKIBCVHDHJF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as isoflavonoid o-glycosides. These are o-glycosylated derivatives of isoflavonoids, which are natural products derived from 3-phenylchromen-4-one.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavonoid O-glycosides

Direct Parent

Isoflavonoid O-glycosides

Alternative Parents

Substituents

Isoflavonoid o-glycoside
Isoflavonoid-4p-o-glycoside
6-prenylated isoflavanone
Isoflavone
Hydroxyisoflavonoid
Phenolic glycoside
1-o-glucuronide
O-glucuronide
Pyranochromene
Glucuronic acid or derivatives
2,2-dimethyl-1-benzopyran
Chromone
Glycosyl compound
O-glycosyl compound
Chromane
Benzopyran
1-benzopyran
Methoxyphenol
Methoxybenzene
Anisole
Phenoxy compound
Phenol ether
Beta-hydroxy acid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Pyranone
Phenol
Oxane
Monosaccharide
Monocyclic benzene moiety
Benzenoid
Hydroxy acid
Pyran
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Oxacycle
Ether
Oxirane
Dialkyl ether
Acetal
Carboxylic acid
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Organic oxide
Hydrocarbon derivative
Alcohol
Carbonyl group
Organooxygen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148027)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.64	ALOGPS
logP	2.89	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.2 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	156.89 m³·mol⁻¹	ChemAxon
Polarizability	64.99 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0148027

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid (CFc000128436)

MOL for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

3D MOL for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

3D SDF for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

3D-SDF for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

PDB for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

3D PDB for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

SMILES for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

INCHI for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

Structure for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)

3D Structure for CFc000128436 (3,4,5-trihydroxy-6-(3-hydroxy-4-{9-hydroxy-14,14-dimethyl-7-oxo-4,12,15-trioxatetracyclo[8.5.0.0³,⁸.0¹¹,¹³]pentadeca-1(10),2,5,8-tetraen-6-yl}-5-methoxy-2-(3-methylbut-2-en-1-yl)phenoxy)oxane-2-carboxylic acid)