Summary

IMPPAT Phytochemical identifier: IMPHY010990

Phytochemical name: alpha-Spinasterol glucoside

Synonymous chemical names:
alpha-spinasterol glucoside, alpha-spinasteryl-beta-d-glucoside, alpha-spinasterylglucoside, spinasterol glucoside, alpha-

External chemical identifiers:
CID:12960505, ZINC:ZINC000085539966, MolPort-035-706-302

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

InChI:
InChI=1S/C35H58O6/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/h8-9,11,20-24,26-33,36-39H,7,10,12-19H2,1-6H3/b9-8+/t21-,22-,23+,24+,26-,27+,28+,29-,30-,31+,32-,33-,34+,35-/m1/s1

InChIKey:
ITYGLICZKGWOPA-FDZHQVDOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCC3CCC2C2CCC(OC3CCCCO3)CC2C1

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: 2.812

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Chemical structure download