ChemFOnt: Showing chemical card for 3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (CFc000158272)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 23:45:29 UTC

Chemfont ID

CFc000158272

Molecule Identification

Common Name

3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

Definition

Based on a literature review very few articles have been published on 3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator
3,4-Dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylate	Generator
3,4-Dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulphooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₆O₁₆S

Average Molecular Weight

847.02

Monoisotopic Molecular Weight

846.407157219

IUPAC Name

Traditional Name

3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1(C)CC(O)C2(C)CCC3(C)C(=CCC4C5(C)CCC(OC6OC(C(O)C(O)C6OC6OCC(O)C(O)C6O)C(O)=O)C(C)(COS(O)(=O)=O)C5CCC34C)C2C1

InChI Identifier

InChI=1S/C41H66O16S/c1-36(2)16-21-20-8-9-24-38(4)12-11-26(55-35-32(29(46)28(45)31(56-35)33(48)49)57-34-30(47)27(44)22(42)18-53-34)39(5,19-54-58(50,51)52)23(38)10-13-41(24,7)40(20,6)15-14-37(21,3)25(43)17-36/h8,21-32,34-35,42-47H,9-19H2,1-7H3,(H,48,49)(H,50,51,52)

InChI Key

NPHKHLBIINJTLH-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.19 g/L	ALOGPS
logP	1.18	ALOGPS
logP	2.36	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	259.2 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	203.92 m³·mol⁻¹	ChemAxon
Polarizability	89.74 Å³	ChemAxon
Number of Rings	7	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

HMDB0177864

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-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid (CFc000158272)

MOL for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D MOL for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D SDF for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D-SDF for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

PDB for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D PDB for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

SMILES for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

INCHI for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

Structure for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)

3D Structure for CFc000158272 (3,4-dihydroxy-6-({9-hydroxy-4,6a,6b,8a,11,11,14b-heptamethyl-4-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl}oxy)-5-[(3,4,5-trihydroxyoxan-2-yl)oxy]oxane-2-carboxylic acid)