Summary

IMPPAT Phytochemical identifier: IMPHY002426

Phytochemical name: Isatan B

Synonymous chemical names:
isatan b, isatan b (indoxyl ketogluconate), isatan b (indoxyl-5-ketogluconate)

External chemical identifiers:
CID:101529308, ZINC:ZINC000169692822

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Chemical structure information

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

InChI:
InChI=1S/C14H15NO6/c16-6-10-11(17)12(18)13(19)14(21-10)20-9-5-15-8-4-2-1-3-7(8)9/h1-5,10-11,13-17,19H,6H2/t10-,11-,13-,14-/m1/s1

InChIKey:
AHWQTWBZNABQTO-HBJVGIJOSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCOC(Oc2c[nH]c3ccccc23)C1

Scaffold Graph/Node level:
OC1CCOC(OC2CNC3CCCCC32)C1

Scaffold Graph level:
CC1CCCC(CC2CCC3CCCCC32)C1

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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 Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 1.239

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Chemical structure download