Summary

IMPPAT Phytochemical identifier: IMPHY012956

Phytochemical name: (2R,3R,4S,5S,6R)-2-[[(8S,9S,10R,13R,14S)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-

Synonymous chemical names:
sitosterol—d-glucoside

External chemical identifiers:
CID:71628

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Chemical structure information

SMILES:
CC[C@@H](C(C)C)CC[C@H](C1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CCC(C2)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)C

InChI:
InChI=1S/C35H60O6/c1-7-22(20(2)3)9-8-21(4)26-12-13-27-25-11-10-23-18-24(14-16-34(23,5)28(25)15-17-35(26,27)6)40-33-32(39)31(38)30(37)29(19-36)41-33/h10,20-22,24-33,36-39H,7-9,11-19H2,1-6H3/t21-,22-,24?,25+,26?,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

InChIKey:
NPJICTMALKLTFW-QYDWNGEASA-N

DeepSMILES:
CC[C@@H]CC)C))CC[C@H]CCC[C@@H][C@]5C)CC[C@H][C@H]6CC=C[C@]6C)CCCC6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))))))))))))C

Functional groups:
CC=C(C)C, CO, CO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2CC(OC3CCCCO3)CCC2C2CCC3CCCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC3C(CCC4C5CCCC5CCC34)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCC3C(CCC4C5CCCC5CCC34)C2)CC1

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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: Stigmastane steroids

NP-Likeness score: 2.689

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Chemical structure download