Summary

IMPPAT Phytochemical identifier: IMPHY005414

Phytochemical name: Bellidifolin

Synonymous chemical names:
bellidifolin

External chemical identifiers:
CID:5281623, ChEMBL:CHEMBL185776, ChEBI:3008, ZINC:ZINC000005732370, MolPort-020-005-930

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)ccc1O

InChI:
InChI=1S/C14H10O6/c1-19-6-4-9(17)11-10(5-6)20-14-8(16)3-2-7(15)12(14)13(11)18/h2-5,15-17H,1H3

InChIKey:
JDIORNFCMMYMLF-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cO)ccc6O

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccccc12

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CC2CCCCC21

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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: Polyketides

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 1.609

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Chemical structure download