Summary

IMPPAT Phytochemical identifier: IMPHY010624

Phytochemical name: Indicoside B

Synonymous chemical names:
indicoside b

Chemical structure information

SMILES:
CO[C@H]1[C@H](COS(=O)(=O)[O-])O[C@H]([C@@H]1O)O[C@H](C(C)C)CC[C@H]([C@H]1C[C@H]([C@@H]2[C@]1(C)CC[C@H]1[C@@]2(O)C[C@@H]([C@@H]2[C@]1(C)CC[C@@H](C2)O)O)O)C.[Na+]

InChI:
InChI=1S/C33H58O12S.Na/c1-17(2)24(44-30-27(37)28(42-6)25(45-30)16-43-46(39,40)41)8-7-18(3)20-14-22(35)29-32(20,5)12-10-26-31(4)11-9-19(34)13-21(31)23(36)15-33(26,29)38;/h17-30,34-38H,7-16H2,1-6H3,(H,39,40,41);/q;+1/p-1/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29-,30-,31+,32-,33+;/m1./s1

InChIKey:
IBGRVYOSJQYELQ-LKNOIKRKSA-M

DeepSMILES:
CO[C@H][C@H]COS=O)=O)[O-]))))O[C@H][C@@H]5O))O[C@H]CC)C))CC[C@H][C@H]C[C@H][C@@H][C@]5C)CC[C@H][C@@]6O)C[C@@H][C@@H][C@]6C)CC[C@@H]C6)O))))))O)))))))))O))))C.[Na+]

Functional groups:
CO, COC, COS(=O)(=O)[O-], CO[C@@H](C)OC, [Na+]

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CCC2C1CCC1C3CCCCC3CCC21)COC1CCCO1

Scaffold Graph/Node level:
C(CCC1CCC2C1CCC1C3CCCCC3CCC21)COC1CCCO1

Scaffold Graph level:
C(CCC1CCCC1)CCC1CCC2C1CCC1C3CCCCC3CCC21

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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: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids

NP-Likeness score: 2.509

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Chemical structure download