Summary
SMILES: COC(=O)[C@]1(C)CC[C@]2([C@@H](C1)[C@]1(C)CC[C@@]3(C(=CC(=O)c4c3cc(O)c(c4C=O)O)[C@]1(CC2)C)C)CInChI: InChI=1S/C30H38O6/c1-26-7-8-27(2,25(35)36-6)15-22(26)30(5)12-10-28(3)18-13-20(33)24(34)17(16-31)23(18)19(32)14-21(28)29(30,4)11-9-26/h13-14,16,22,33-34H,7-12,15H2,1-6H3/t22-,26-,27-,28+,29-,30+/m1/s1InChIKey: HFOZJSCLBUTFCX-NLVUKCNFSA-N
DeepSMILES: COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)))O))))))))[C@]6CC%10))C)))C))))))C
Scaffold Graph/Node/Bond level: O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21
Scaffold Graph/Node level: OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Scaffold Graph level: CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Functional groups: COC(C)=O; cC(=O)C=C(C)C; cC=O; cO
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Phenanthrenes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
Synonymous chemical names:zeylasteral
External chemical identifiers:CID:11591321; ChEMBL:CHEMBL465485; ZINC:ZINC000035880869; SureChEMBL:SCHEMBL2400960; MolPort-039-338-955
Chemical structure download