Summary

IMPPAT Phytochemical identifier: IMPHY005637

Phytochemical name: Furostanol

Synonymous chemical names:
2 furostanol, furostanol

External chemical identifiers:
CID:22295359, SureChEMBL:SCHEMBL992066

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Chemical structure information

SMILES:
OCC(CCC1O[C@@H]2[C@H]([C@@H]1C)[C@@]1([C@@H](C2)[C@@H]2CCC3[C@]([C@H]2CC1)(C)CCCC3)C)C

InChI:
InChI=1S/C27H46O2/c1-17(16-28)8-11-23-18(2)25-24(29-23)15-22-20-10-9-19-7-5-6-13-26(19,3)21(20)12-14-27(22,25)4/h17-25,28H,5-16H2,1-4H3/t17?,18-,19?,20-,21+,22+,23?,24+,25+,26+,27+/m1/s1

InChIKey:
VTDHWTKIIMFVPT-QWIGTTJDSA-N

DeepSMILES:
OCCCCCO[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CCC[C@][C@H]6CC%10)))C)CCCC6))))))))))C))))))))C

Functional groups:
CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCOC3CC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCC3CC21

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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: Furostanes and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 2.666

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Chemical structure download