Summary

IMPPAT Phytochemical identifier: IMPHY016405

Phytochemical name: Stigmastan-6,22-dien, 3,5-dedihydro-

Synonymous chemical names:
3,5-dehydrostigmasta-6,22-diene

External chemical identifiers:
CID:5364573

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Chemical structure information

SMILES:
CCC(C(C)C)/C=C/C(C1CCC2C1(C)CCC1C2C=CC23C1(C)CCC3C2)C

InChI:
InChI=1S/C29H46/c1-7-21(19(2)3)9-8-20(4)24-10-11-25-23-13-17-29-18-22(29)12-16-28(29,6)26(23)14-15-27(24,25)5/h8-9,13,17,19-26H,7,10-12,14-16,18H2,1-6H3/b9-8+

InChIKey:
SWEYKBVRBGXPQD-CMDGGOBGSA-N

DeepSMILES:
CCCCC)C))/C=C/CCCCCC5C)CCCC6C=CCC6C)CCC5C6)))))))))))))))))C

Functional groups:
C/C=C/C, CC=CC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23CC2CCC3C2CCC3CCCC3C12

Scaffold Graph/Node level:
C1CC2CCC3C(CCC45CC4CCC35)C2C1

Scaffold Graph level:
C1CC2CCC3C(CCC45CC4CCC35)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Stigmastanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids, Stigmastane steroids

NP-Likeness score: 2.787

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Chemical structure download