ChemFOnt: Showing chemical card for 3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid (CFc000128396)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:56:47 UTC

Chemfont ID

CFc000128396

Molecule Identification

Common Name

3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid

Definition

3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5-Trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0,.0,]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylate	Generator
3,4,5-Trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylate	Generator

Chemical Formula

C₂₆H₂₄O₁₃

Average Molecular Weight

544.465

Monoisotopic Molecular Weight

544.121690833

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=C(C3OC13)C1=C(C(O)=C2)C(=O)C(=CO1)C1=C(OC2OC(C(O)C(O)C2O)C(O)=O)C=C(O)C=C1

InChI Identifier

InChI=1S/C26H24O13/c1-26(2)23-21(37-23)15-13(39-26)6-11(28)14-16(29)10(7-35-20(14)15)9-4-3-8(27)5-12(9)36-25-19(32)17(30)18(31)22(38-25)24(33)34/h3-7,17-19,21-23,25,27-28,30-32H,1-2H3,(H,33,34)

InChI Key

MQNXMWIQTLYJJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyranoisoflavonoids. These are isoflavonoids that contain a pyran ring fused to either of the A, B, or C ring of the isoflavonoid skeleton.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Isoflavonoids

Sub Class

Pyranoisoflavonoids

Direct Parent

Pyranoisoflavonoids

Alternative Parents

Substituents

Pyranoisoflavonoid
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
Chromane
Benzopyran
1-benzopyran
Phenoxy compound
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Alkyl aryl ether
Beta-hydroxy acid
Pyran
Oxane
Hydroxy acid
Monocyclic benzene moiety
Monosaccharide
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Polyol
Dialkyl ether
Monocarboxylic acid or derivatives
Ether
Oxirane
Organic oxide
Hydrocarbon derivative
Alcohol
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0147987)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.93 g/L	ALOGPS
logP	1.71	ALOGPS
logP	1.32	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	2.91	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	204.97 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.18 m³·mol⁻¹	ChemAxon
Polarizability	52.38 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	No	ChemAxon

External Links

HMDB ID

HMDB0147987

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-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid (CFc000128396)

MOL for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

3D MOL for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

3D SDF for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

3D-SDF for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

PDB for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

3D PDB for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

SMILES for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

INCHI for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

Structure for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)

3D Structure for CFc000128396 (3,4,5-trihydroxy-6-(5-hydroxy-2-{8-hydroxy-12,12-dimethyl-6-oxo-3,11,14-trioxatetracyclo[8.5.0.0²,⁷.0¹³,¹⁵]pentadeca-1(10),2(7),4,8-tetraen-5-yl}phenoxy)oxane-2-carboxylic acid)