Summary

IMPPAT Phytochemical identifier: IMPHY015073

Phytochemical name: Spinasterone

Synonymous chemical names:
spinasterone

External chemical identifiers:
CID:91692437

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Chemical structure information

SMILES:
CC[C@H](C(C)C)/C=C/[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1C2=CCC2[C@]1(C)CCC(=O)C2)C

InChI:
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,19-22,25-27H,7,10,12-18H2,1-6H3/b9-8+/t20-,21+,22?,25-,26+,27+,28+,29-/m1/s1

InChIKey:
DZUAZCZFSVNHEF-SOGLFJHPSA-N

DeepSMILES:
CC[C@H]CC)C))/C=C/[C@H][C@H]CC[C@@H][C@]5C)CC[C@H]C6=CCC[C@]6C)CCC=O)C6)))))))))))))))))C

Functional groups:
C/C=C/C, CC(C)=O, CC=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CC=C3C4CCCC4CCC32)C1

Scaffold Graph/Node level:
OC1CCC2C(CCC3C4CCCC4CCC23)C1

Scaffold Graph level:
CC1CCC2C(CCC3C4CCCC4CCC23)C1

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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: 2.801

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Chemical structure download