Summary

IMPPAT Phytochemical identifier: IMPHY005460

Phytochemical name: Swertianin

Synonymous chemical names:
swertianin

External chemical identifiers:
CID:5281661, ChEMBL:CHEMBL187044, ChEBI:9371, ZINC:ZINC000005998778, FDASRS:890WXQ4KC0, MolPort-009-753-045

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Chemical structure information

SMILES:
COc1cc(O)c2c(c1)oc1c(c2=O)c(O)c(cc1)O

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

InChIKey:
BDBVOZGRVBXANN-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cO)ccc6))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: 1.441

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Chemical structure download