Summary

IMPPAT Phytochemical identifier: IMPHY001461

Phytochemical name: (2,3,4,5,6-pentahydroxycyclohexyl) 2-(1H-indol-3-yl)acetate

Synonymous chemical names:
iaa myoinositol

External chemical identifiers:
CID:152656

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Chemical structure information

SMILES:
O=C(Cc1c[nH]c2c1cccc2)OC1C(O)C(O)C(C(C1O)O)O

InChI:
InChI=1S/C16H19NO7/c18-10(5-7-6-17-9-4-2-1-3-8(7)9)24-16-14(22)12(20)11(19)13(21)15(16)23/h1-4,6,11-17,19-23H,5H2

InChIKey:
XUACNUJFOIKYPQ-UHFFFAOYSA-N

DeepSMILES:
O=CCcc[nH]cc5cccc6))))))))))OCCO)CO)CCC6O))O))O

Functional groups:
CO, COC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1c[nH]c2ccccc12)OC1CCCCC1

Scaffold Graph/Node level:
OC(CC1CNC2CCCCC12)OC1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)CC1CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolyl carboxylic acids and derivatives

NP-Likeness score: 0.709

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Chemical structure download