Identification

PhytoHub ID
PHUB000156
Name
Alphitolic acid
Systematic Name
Not Available
Synonyms
  • (1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7
CAS Number
Not Available
Average Mass
470.694
Monoisotopic Mass
470.339609961
Chemical Formula
C30H46O4
IUPAC Name
(1R,3aS,5aS,5bR,9R,10R,11aR)-9,10-dihydroxy-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-1H,2H,3H,4H,5H,6H,7H,7aH,9H,10H,11H,11bH,12H,13bH-cyclopenta[a]chrysene-3a-carboxylic acid
InChI Key
YVFUWFRLVWFNLF-LAYMWGLGSA-N
InChI Identifier
InChI=1S/C30H46O4/c1-17(2)18-10-13-30(25(33)34)15-14-28(6)19(23(18)30)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,18,20-24,31-32H,1,9-16H2,2-7H3,(H,33,34)/t18-,20+,21?,22?,23?,24-,27-,28+,29+,30-/m0/s1
SMILES
[H]OC(=O)[[email protected]]12CC[[email protected]]([H])(C1C1=CCC3[[email protected]@]4(C)C[[email protected]@]([H])(O[H])[[email protected]]([H])(O[H])C(C)(C)C4CC[[email protected]@]3(C)[[email protected]]1(C)CC2)C(C)=C
Structure

Calculated Properties

Solubility (ALOGPS)
4.27e-03 g/l
LogS (ALOGPS)
-5.04
LogP (ALOGPS)
5.67
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
2
Polar Surface Area
77.76
Refractivity
134.837
Polarizability
54.78734479159796
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.159816461820133
pKa (strongest acidic)
4.718131465363965
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy as Precursor

Family
Terpenoids
Class
Triterpenoids
Sub-class
Miscellaneous triterpenoids

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Triterpenoids
Direct Parent Name
Triterpenoids
Alternative Parent Names
["1,2-diols", "18-hydroxysteroids", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Delta-7-steroids", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "18-hydroxysteroid", "18-oxosteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Delta-7-steroid", "Hydrocarbon derivative", "Hydroxysteroid", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "Secondary alcohol", "Steroid", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

NameGroup
JujubeFruit, Other fruits PublicationsShow

Food Sources of its Precursor(s)

No food source information available of its precursor(s)

Metabolism

No metabolism information available

Inter-Individual Variations Metabolism

No inter-individual variations available

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