Identification

PhytoHub ID
PHUB000191
Name
Ursolic acid (2-alpha-hydroxy-)
Systematic Name
Not Available
Synonyms
  • Corosolic acid
  • Glucosol
CAS Number
Not Available
Average Mass
472.71
Monoisotopic Mass
472.355260026
Chemical Formula
C30H48O4
IUPAC Name
corosolic acid
InChI Key
HFGSQOYIOKBQOW-FEBUVDNLNA-N
InChI Identifier
InChI=1/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/s2
SMILES
C[[email protected]@H]1CC[[email protected]@]2(CC[[email protected]]3(C)C(=CC[[email protected]@H]4[[email protected]@]5(C)C[[email protected]@H](O)[[email protected]](O)C(C)(C)[[email protected]@H]5CC[[email protected]@]34C)[[email protected]@H]2[[email protected]]1C)C(O)=O
Structure

Calculated Properties

Solubility (ALOGPS)
4.57e-03 g/l
LogS (ALOGPS)
-5.01
LogP (ALOGPS)
5.49
Hydrogen Acceptors
4
Hydrogen Donors
3
Rotatable Bond Count
1
Polar Surface Area
77.76
Refractivity
135.05949999999999
Polarizability
55.890298539917595
Formal Charge
0
Physiological Charge
-1
pKa (strongest basic)
-3.1598164618201268
pKa (strongest acidic)
4.744125421374318
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
Ursanes

Spectra

No spectra information available

Food Sources

NameGroup
AppleFruit, Pomes PublicationsShow

Metabolism

No metabolism information available

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