Summary

IMPPAT Phytochemical identifier: IMPHY000958

Phytochemical name: Indican (plant indican)

Synonymous chemical names:
indican, indican (indoxyl beta-d glucoside), indican (indoxyl-beta-d-glucoside), indoxyl (indican)

External chemical identifiers:
CID:441564, ChEMBL:CHEMBL2063300, ChEBI:16700, ZINC:ZINC000004097614, FDASRS:N187WK1Y1J, SureChEMBL:SCHEMBL15756, MolPort-016-581-186

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c[nH]c3c2cccc3)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C14H17NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-19H,6H2/t10-,11-,12+,13-,14-/m1/s1

InChIKey:
XVARCVCWNFACQC-RKQHYHRCSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occ[nH]cc5cccc6))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](C)OC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(OC3CCCCO3)c[nH]c2c1

Scaffold Graph/Node level:
C1CCC(OC2CNC3CCCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 1.558

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Chemical structure download