Summary

IMPPAT Phytochemical identifier: IMPHY002525

Phytochemical name: Zeylasterone

Synonymous chemical names:
zeylasterol, zeylasterone

External chemical identifiers:
CID:13945472, ChEMBL:CHEMBL518411, SureChEMBL:SCHEMBL2398368

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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)O)[C@]1(CC2)C)C)C

InChI:
InChI=1S/C30H38O7/c1-26-7-8-27(2,25(36)37-6)15-20(26)30(5)12-10-28(3)16-13-18(32)23(33)22(24(34)35)21(16)17(31)14-19(28)29(30,4)11-9-26/h13-14,20,32-33H,7-12,15H2,1-6H3,(H,34,35)/t20-,26-,27-,28+,29-,30+/m1/s1

InChIKey:
DXDSZUXZQIKMRQ-GMZGOHOASA-N

DeepSMILES:
COC=O)[C@]C)CC[C@][C@@H]C6)[C@]C)CC[C@@]C=CC=O)cc6ccO)cc6C=O)O)))O))))))))[C@]6CC%10))C)))C))))))C

Functional groups:
COC(C)=O, cC(=O)C=C(C)C, cC(=O)O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C2CCC2CCCCC23)c2ccccc21

Scaffold Graph/Node level:
OC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

Scaffold Graph level:
CC1CC2C(CCC3C4CCCCC4CCC32)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenanthrenes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.769

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Chemical structure download