Summary

IMPPAT Phytochemical identifier: IMPHY008247

Phytochemical name: Indosterol

Synonymous chemical names:
3β-hydroxy-5α-stigmasta-9(11),22(23)-diene(indosterol), indosterol

External chemical identifiers:
CID:102239811, ZINC:ZINC000255253656

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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=C1[C@H]2CC[C@@H]2[C@]1(C)CC[C@@H](C2)O)C

InChI:
InChI=1S/C29H48O/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/h8-9,15,19-26,30H,7,10-14,16-18H2,1-6H3/b9-8+/t20-,21+,22+,23+,24+,25-,26+,28+,29-/m1/s1

InChIKey:
OJFVQALEVDJRGR-BQRFSDEXSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCCC2C1

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, Stigmastane steroids

NP-Likeness score: 3.121

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Chemical structure download