Summary

IMPPAT Phytochemical identifier: IMPHY009506

Phytochemical name: Stigmasta-5,25-dienol

Synonymous chemical names:
stigmasta-5,25-dienol

External chemical identifiers:
CID:129675725

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Chemical structure information

SMILES:
OCC[C@@H](C(=C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCCC2)C

InChI:
InChI=1S/C29H48O/c1-20(2)22(16-19-30)10-9-21(3)25-13-14-26-24-12-11-23-8-6-7-17-28(23,4)27(24)15-18-29(25,26)5/h11,21-22,24-27,30H,1,6-10,12-19H2,2-5H3/t21-,22+,24+,25-,26+,27+,28+,29-/m1/s1

InChIKey:
VDMKRAOOWNSGBR-AUGQESIYSA-N

DeepSMILES:
OCC[C@@H]C=C)C))CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)))))))))))))))))C

Functional groups:
C=C(C)C, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CCCCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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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: Cholestane steroids

NP-Likeness score: 2.744

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Chemical structure download