Summary
IMPPAT Phytochemical identifier: IMPHY001391
Phytochemical name: (1R,2R,4aR,6aR,6aR,6bR,8aR,10S,12aR,14aR,14bR)-2,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a,14b-hexadecahydropicene-4a-carboxylic acid
Synonymous chemical names:3beta20alpha-dihydroxyurs-21-en-28-oic acid
External chemical identifiers:CID:44583857, ChEMBL:CHEMBL524527, ZINC:ZINC000042891316
Chemical structure information
SMILES:
O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]1([C@@H]2CC[C@H]2[C@@]1(C)CC[C@@]1([C@H]2[C@@H](C)[C@](C)(O)CC1)C(=O)O)C)CInChI:
InChI=1S/C30H50O4/c1-18-23-19-8-9-21-26(4)12-11-22(31)25(2,3)20(26)10-13-28(21,6)27(19,5)14-16-30(23,24(32)33)17-15-29(18,7)34/h18-23,31,34H,8-17H2,1-7H3,(H,32,33)/t18-,19-,20+,21-,22+,23+,26+,27-,28-,29-,30-/m1/s1InChIKey:
WJCIWKNYROGCFD-XOVAVQBPSA-NDeepSMILES:
O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC[C@H][C@@]6C)CC[C@@][C@H]6[C@@H]C)[C@]C)O)CC6)))))C=O)O))))))))))C)))))CFunctional groups:
CC(=O)O, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Ursane and Taraxastane triterpenoids
NP-Likeness score: 2.863
Chemical structure download