Summary

IMPPAT Phytochemical identifier: IMPHY011204

Phytochemical name: Haematoxylin

Synonymous chemical names:
haematoxylin, hematoxylin

External chemical identifiers:
CID:442514, ChEMBL:CHEMBL477197, ChEBI:5601, ZINC:ZINC000000155806, FDASRS:YKM8PY2Z55, SureChEMBL:SCHEMBL19654, MolPort-002-507-295

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Chemical structure information

SMILES:
Oc1cc2C[C@@]3([C@H](c2cc1O)c1ccc(c(c1OC3)O)O)O

InChI:
InChI=1S/C16H14O6/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/h1-4,13,17-21H,5-6H2/t13-,16+/m0/s1

InChIKey:
WZUVPPKBWHMQCE-XJKSGUPXSA-N

DeepSMILES:
OcccC[C@@][C@H]c5cc9O))))cccccc6OC%10)))O))O))))))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1COc3ccccc3C21

Scaffold Graph/Node level:
C1CCC2C(C1)CC1COC3CCCCC3C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzopyrans

ClassyFire Subclass: 1-benzopyrans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 2.202

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Chemical structure download