Summary

IMPPAT Phytochemical identifier: IMPHY008274

Phytochemical name: Hematoxylol

Synonymous chemical names:
hematoxylol a

External chemical identifiers:
CID:15081175, ChEMBL:CHEMBL475940, ZINC:ZINC000015266295

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Chemical structure information

SMILES:
O=C1COc2c(-c3c(C1)cc(O)c(c3)O)ccc(c2O)O

InChI:
InChI=1S/C15H12O6/c16-8-3-7-4-12(18)13(19)5-10(7)9-1-2-11(17)14(20)15(9)21-6-8/h1-2,4-5,17-20H,3,6H2

InChIKey:
LEPIYKZUVABWRZ-UHFFFAOYSA-N

DeepSMILES:
O=CCOcc-ccC8)ccO)cc6)O))))))cccc6O))O

Functional groups:
CC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COc2ccccc2-c2ccccc2C1

Scaffold Graph/Node level:
OC1COC2CCCCC2C2CCCCC2C1

Scaffold Graph level:
CC1CCC2CCCCC2C2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.428

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Chemical structure download