Summary
IMPPAT Phytochemical identifier: IMPHY001863
Phytochemical name: Zeylasteral
Synonymous chemical names:zeylasteral
External chemical identifiers:CID:11591321, ChEMBL:CHEMBL465485, ZINC:ZINC000035880869, SureChEMBL:SCHEMBL2400960, MolPort-039-338-955
Chemical structure information
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-NDeepSMILES:
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))))))CFunctional groups:
COC(C)=O, cC(=O)C=C(C)C, cC=O, cO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12Scaffold Graph level:
CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: BenzenoidsClassyFire Class: Phenanthrenes and derivatives
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP-Likeness score: 2.888
Chemical structure download