Summary

IMPPAT Phytochemical identifier: IMPHY014673

Phytochemical name: Hematein

Synonymous chemical names:
hematine

External chemical identifiers:
CID:135403802, ChEMBL:CHEMBL1730100

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Chemical structure information

SMILES:
O=C1C=CC2=C3c4cc(O)c(cc4CC3(COC2=C1O)O)O

InChI:
InChI=1S/C16H12O6/c17-10-2-1-8-13-9-4-12(19)11(18)3-7(9)5-16(13,21)6-22-15(8)14(10)20/h1-4,18-21H,5-6H2

InChIKey:
HNNSUZPWERIYIL-UHFFFAOYSA-N

DeepSMILES:
O=CC=CC=CcccO)ccc6CC9COC%13=C%17O)))))O)))))O

Functional groups:
CO, cC1=C2C=CC(=O)C(O)=C2OCC1, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C3c4ccccc4CC3COC2=C1

Scaffold Graph/Node level:
OC1CCC2C(C1)OCC1CC3CCCCC3C12

Scaffold Graph level:
CC1CCC2C(CCC3CC4CCCCC4C32)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Indanes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Pterocarpan

NP-Likeness score: 1.948

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Chemical structure download