Summary

IMPPAT Phytochemical identifier: IMPHY007907

Phytochemical name: Demethylzeylasteral

Synonymous chemical names:
demethylzeylasteral

External chemical identifiers:
CID:10322911, ChEMBL:CHEMBL3949551, ChEBI:132314, ZINC:ZINC000038515687, MolPort-027-720-858

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Chemical structure information

SMILES:
O=Cc1c(O)c(O)cc2c1C(=O)C=C1[C@@]2(C)CC[C@@]2([C@]1(C)CC[C@@]1([C@H]2C[C@](CC1)(C)C(=O)O)C)C

InChI:
InChI=1S/C29H36O6/c1-25-6-7-26(2,24(34)35)14-21(25)29(5)11-9-27(3)17-12-19(32)23(33)16(15-30)22(17)18(31)13-20(27)28(29,4)10-8-25/h12-13,15,21,32-33H,6-11,14H2,1-5H3,(H,34,35)/t21-,25-,26-,27+,28-,29+/m1/s1

InChIKey:
ZDZSFWLPCFRASW-CPISFEQASA-N

DeepSMILES:
O=CccO)cO)ccc6C=O)C=C[C@@]6C)CC[C@@][C@]6C)CC[C@@][C@H]6C[C@]CC6))C)C=O)O)))))C)))))C

Functional groups:
CC(=O)O, cC(=O)C=C(C)C, cC=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 Classifier Superclass: Triterpenoids

NP-Likeness score: 3.008

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Chemical structure download