ChemFOnt: Showing chemical card for 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (CFc000156492)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:42:32 UTC

Chemfont ID

CFc000156492

Molecule Identification

Common Name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Definition

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review very few articles have been published on 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
11-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
11-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulphooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator
11-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulphooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid	Generator

Chemical Formula

C₃₉H₅₄O₉S

Average Molecular Weight

698.91

Monoisotopic Molecular Weight

698.348854493

IUPAC Name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]\C(=C(/[H])C1=CC=C(OS(O)(=O)=O)C=C1)C(=O)OC1C(O)CC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C39H54O9S/c1-34(2)18-20-39(33(42)43)21-19-37(6)26(27(39)22-34)13-14-30-36(5)23-28(40)32(35(3,4)29(36)16-17-38(30,37)7)47-31(41)15-10-24-8-11-25(12-9-24)48-49(44,45)46/h8-13,15,27-30,32,40H,14,16-23H2,1-7H3,(H,42,43)(H,44,45,46)/b15-10-

InChI Key

XVHOFMDXTQRUNK-GDNBJRDFSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Cinnamic acid ester
Cinnamic acid or derivatives
Phenylsulfate
Arylsulfate
Phenoxy compound
Styrene
Fatty acid ester
Fatty acyl
Benzenoid
Sulfuric acid ester
Sulfate-ester
Sulfuric acid monoester
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Organic sulfuric acid or derivatives
Cyclic alcohol
Secondary alcohol
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00015 g/L	ALOGPS
logP	3.93	ALOGPS
logP	5.79	ChemAxon
logS	-6.7	ALOGPS
pKa (Strongest Acidic)	-2.2	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	147.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	186.53 m³·mol⁻¹	ChemAxon
Polarizability	76.66 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

HMDB0176084

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 11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid (CFc000156492)

MOL for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D MOL for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D SDF for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D-SDF for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

PDB for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D PDB for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

SMILES for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

INCHI for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

Structure for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)

3D Structure for CFc000156492 (11-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-10-{[(2Z)-3-[4-(sulfooxy)phenyl]prop-2-enoyl]oxy}-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid)