ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(3-hydroxy-6-{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 (CFc000128437)

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

CFc000128437

Molecule Identification

Common Name

Definition

3,4,5-trihydroxy-6-(3-hydroxy-6-{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 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(3-hydroxy-6-{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-6-{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-6-{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-6-{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(OC2OC(C(O)C(O)C2O)C(O)=O)=C(CC=C(C)C)C(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(33)8-15(41-5)18(26(12)44-31-25(38)23(36)24(37)28(45-31)30(39)40)13-10-42-16-9-17-20(22(35)19(16)21(13)34)27-29(43-27)32(3,4)46-17/h6,8-10,23-25,27-29,31,33,35-38H,7H2,1-5H3,(H,39,40)

InChI Key

VAANRJSXBKYDPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-prenylated isoflavanones. These are isoflavanones featuring a C5-isoprenoid unit at the 6-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Isoflavans

Direct Parent

6-prenylated isoflavanones

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0148028)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	2.6	ALOGPS
logP	2.89	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	2.85	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	63.73 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

HMDB0148028

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-6-{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 (CFc000128437)

MOL for CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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 CFc000128437 (3,4,5-trihydroxy-6-(3-hydroxy-6-{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)