ursolic acid Report issue

Small molecule Experimental
AACT ChEMBL DrugBank Drug Central KEGG MeSH PubChem

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Chemistry

Mol. Mass

822.94

ALogP

2.25

Rule of 5

No

Rule of 3

No
Details
  • SMILES: CC1(C)[C@H](CC[C@@]2(C)[C@H]1CC[C@]3(C)[C@@H]2C(=O)C=C4[C@@H]5C[C@](C)(CC[C@]5(C)CC[C@@]34C)C(=O)O)O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7O)C(=O)O)C(=O)O
  • InChIKey: LPLVUJXQOOQHMX-QWBHMCJMSA-N
    InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
  • Chirality: Single Stereoisomer
  • Inorganic: No
  • Polymer: No

Sources

CHEMBL441687   ChEMBL
glycyrrhizin *

CHEMBL1923952   ChEMBL
glycyrrhizinate dipotassium

CHEMBL230006   ChEMBL
enoxolone

P540XA09DR   NCATS
enoxolone *

Enoxolone   Wikipedia

Ursolic acid   Wikipedia

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