Identification

PhytoHub ID
PHUB000178
Name
Medicagenic acid
Systematic Name
Not Available
Synonyms
Not Available
CAS Number
Not Available
Average Mass
502.692
Monoisotopic Mass
502.329439201
Chemical Formula
C30H46O6
IUPAC Name
medicagenic acid
InChI Key
IDGXIXSKISLYAC-WNTKNEGGSA-N
InChI Identifier
InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
SMILES
CC1(C)CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)C[[email protected]](O)[[email protected]](O)[[email protected]](C)([[email protected]@H]5CC[[email protected]@]34C)C(O)=O)[[email protected]@H]2C1)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
6.10e-03 g/l
LogS (ALOGPS)
-4.92
LogP (ALOGPS)
4.15
Hydrogen Acceptors
6
Hydrogen Donors
4
Rotatable Bond Count
2
Polar Surface Area
115.06
Refractivity
136.7032
Polarizability
56.62235763181093
Formal Charge
0
Physiological Charge
-2
pKa (strongest basic)
-3.1694008449601303
pKa (strongest acidic)
4.282658569011439
Number of Rings
5
Rule of Five
No
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
No
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Triterpenoids
Sub-class
Saponins

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", "12-alpha-hydroxysteroids", "Beta hydroxy acids and derivatives", "Carbonyl compounds", "Carboxylic acids", "Cyclic alcohols and derivatives", "Dicarboxylic acids and derivatives", "Hydrocarbon derivatives", "Organic oxides", "Secondary alcohols"]
External Descriptor Annotations
Not Available
Substituent Names
["1,2-diol", "12-alpha-hydroxysteroid", "12-hydroxysteroid", "15-hydroxysteroid", "Alcohol", "Aliphatic homopolycyclic compound", "Beta-hydroxy acid", "Carbonyl group", "Carboxylic acid", "Carboxylic acid derivative", "Cyclic alcohol", "Dicarboxylic acid or derivatives", "Hydrocarbon derivative", "Hydroxy acid", "Hydroxysteroid", "Organic oxide", "Organic oxygen compound", "Organooxygen compound", "Secondary alcohol", "Steroid", "Triterpenoid"]

Spectra

No spectra information available

Food Sources

NameGroup
AlfalfaHerbs and Spices PublicationsShow

Metabolism

No metabolism information available

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