Summary
SMILES: COC(=O)[C@@]12CC[C@H]([C@@H]([C@H]2C2=CC[C@H]3[C@@]([C@@]2(CC1)C)(C)CC[C@@H]1[C@]3(C)CC[C@@H](C1(C)C)O)C)CInChI: InChI=1S/C31H50O3/c1-19-11-16-31(26(33)34-8)18-17-29(6)21(25(31)20(19)2)9-10-23-28(5)14-13-24(32)27(3,4)22(28)12-15-30(23,29)7/h9,19-20,22-25,32H,10-18H2,1-8H3/t19-,20+,22+,23-,24+,25+,28+,29-,30-,31+/m1/s1InChIKey: YCBSMEKEDOHEQI-QHQGJMPNSA-N
DeepSMILES: COC=O)[C@]CC[C@H][C@@H][C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)CC[C@@H][C@]6C)CC[C@@H]C6C)C))O))))))))))))))C))C
Scaffold Graph/Node/Bond level: C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1
Scaffold Graph/Node level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Scaffold Graph level: C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21
Functional groups: CC=C(C)C; CO; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire 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
Synonymous chemical names:methyl ursolate, methylursolate
External chemical identifiers:CID:636516; ChEMBL:CHEMBL260673; ZINC:ZINC000013558214; SureChEMBL:SCHEMBL3917132
Chemical structure download