Summary

IMPPAT Phytochemical identifier: IMPHY014660

Phytochemical name: 1,7-Dihydroxy-5-methoxycarbonyl-3-methylxanthone

Synonymous chemical names:
1,7 dihydroxy-5-methoxycarbonyl-3-methylxanthone

External chemical identifiers:
CID:129861792, ZINC:ZINC000238744640

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Chemical structure information

SMILES:
COC(=O)c1cc(O)cc2c1oc1cc(C)cc(c1c2=O)O

InChI:
InChI=1S/C16H12O6/c1-7-3-11(18)13-12(4-7)22-15-9(14(13)19)5-8(17)6-10(15)16(20)21-2/h3-6,17-18H,1-2H3

InChIKey:
FMNORJDMOXUEDR-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccO)ccc6occcC)ccc6c%10=O)))O

Functional groups:
c=O, cC(=O)OC, cO, 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

NP-Likeness score: 1.041

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Chemical structure download