Summary

IMPPAT Phytochemical identifier: IMPHY001076

Phytochemical name: Demethylzeylasterone

Synonymous chemical names:
demethylzeylasterone

External chemical identifiers:
CID:10391130, ChEMBL:CHEMBL465251, ZINC:ZINC000038749782

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Chemical structure information

SMILES:
O=C1C=C2[C@@](c3c1c(C(=O)O)c(O)c(c3)O)(C)CC[C@@]1([C@]2(C)CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)O)C)C

InChI:
InChI=1S/C29H36O7/c1-25-6-7-26(2,24(35)36)14-19(25)29(5)11-9-27(3)15-12-17(31)22(32)21(23(33)34)20(15)16(30)13-18(27)28(29,4)10-8-25/h12-13,19,31-32H,6-11,14H2,1-5H3,(H,33,34)(H,35,36)/t19-,25-,26-,27+,28-,29+/m1/s1

InChIKey:
IGEUWSSSLAVCIX-GPQUBRLFSA-N

DeepSMILES:
O=CC=C[C@@]cc6cC=O)O))cO)cc6)O))))))C)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)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: Diterpenoids

NP Classifier Class: Podocarpane diterpenoids

NP-Likeness score: 2.864

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Chemical structure download