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2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid

Go to external page http://purl.obolibrary.org/obo/CHEBI_65783

A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease.

Term info

Label

2alpha,19alpha-dihydroxy-3-oxo-12-ursen-28-oic acid

Synonyms
  • (2alpha)-2,19-dihydroxy-3-oxours-12-en-28-oic acid
database cross reference
Subsets

3_STAR

IUPAC NAME
(2alpha)-2,19-dihydroxy-3-oxours-12-en-28-oic acid [ IUPAC ]

charge

0

formula

C30H46O5

has obo namespace

chebi_ontology

id

CHEBI:65783

inchi

InChI=1S/C30H46O5/c1-17-10-13-30(24(33)34)15-14-27(5)18(22(30)29(17,7)35)8-9-21-26(4)16-19(31)23(32)25(2,3)20(26)11-12-28(21,27)6/h8,17,19-22,31,35H,9-16H2,1-7H3,(H,33,34)/t17-,19-,20+,21-,22-,26+,27-,28-,29-,30+/m1/s1

inchikey

LJORXTIGOHMBOS-OTRVPSFMSA-N

mass

486.68320

monoisotopicmass

486.33452

smiles

[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)C(=O)C2(C)C