Summary

IMPPAT Phytochemical identifier: IMPHY006104

Phytochemical name: Xanthen-9-one, 6,8-dihydroxy-1,2-dimethoxy-

Synonymous chemical names:
swartinin, swertinin

External chemical identifiers:
CID:5491517

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Chemical structure information

SMILES:
COc1c(OC)ccc2c1c(=O)c1c(o2)cc(cc1O)O

InChI:
InChI=1S/C15H12O6/c1-19-10-4-3-9-13(15(10)20-2)14(18)12-8(17)5-7(16)6-11(12)21-9/h3-6,16-17H,1-2H3

InChIKey:
BEPQKAFKFDCXTR-UHFFFAOYSA-N

DeepSMILES:
COccOC))cccc6c=O)cco6)cccc6O)))O

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: 1.449

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Chemical structure download