Identification

PhytoHub ID
PHUB000164
Name
Betulonic acid
Systematic Name
Not Available
Synonyms
  • (1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-prop-1-en-2-yl-2,3,4,5,6,7,7a
CAS Number
Not Available
Average Mass
454.695
Monoisotopic Mass
454.344695341
Chemical Formula
C30H46O3
IUPAC Name
(1R,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-5a,5b,8,8,11a-pentamethyl-9-oxo-1-(prop-1-en-2-yl)-tetradecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid
InChI Key
SLJTWDNVZKIDAU-FLPHSFLBSA-N
InChI Identifier
InChI=1S/C30H46O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-22,24H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,24+,27-,28+,29+,30?/m0/s1
SMILES
[H]OC(=O)C12CC[[email protected]@]([H])(C(C)=C)[[email protected]]1([H])[[email protected]@]1([H])CC[[email protected]]3([H])[[email protected]@]4(C)CCC(=O)C(C)(C)[[email protected]]4([H])CC[[email protected]@]3(C)[[email protected]]1(C)CC2
Structure

Calculated Properties

Solubility (ALOGPS)
1.39e-04 g/l
LogS (ALOGPS)
-6.51
LogP (ALOGPS)
5.81
Hydrogen Acceptors
3
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
54.37
Refractivity
131.80319999999998
Polarizability
53.89562426355228
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-7.470884964482933
pKa (strongest acidic)
4.748312444687208
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
["18-hydroxysteroids", "Carboxylic acids", "Cyclic ketones", "Hydrocarbon derivatives", "Monocarboxylic acids and derivatives", "Organic oxides", "Oxosteroids"]
External Descriptor Annotations
Not Available
Substituent Names
["18-hydroxysteroid", "18-oxosteroid", "Aliphatic homopolycyclic compound", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic ketone", "Hydrocarbon derivative", "Hydroxysteroid", "Ketone", "Monocarboxylic acid or derivatives", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Oxosteroid", "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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