Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005473

Phytochemical name: Decussatin

Synonymous chemical names:
Decussatin, 1-hydroxy-3,7,8-trimethoxyxanthone, 1-hydroxy-3,7,8-trimethoxy-xanthone, decussatin, 1-hydroxy-3,7,8-trimethoxy-xanthone(decussatin)

External chemical identifiers:
CID:CID_5378284, ChEMBL:CHEMBL26323, ChEBI:CHEBI:65732, ZINC:ZINC000006719013, SureChEMBL:SCHEMBL15918485, MolPort-007-549-184

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Chemical structure information

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

InChI:
InChI=1S/C16H14O6/c1-19-8-6-9(17)13-12(7-8)22-10-4-5-11(20-2)16(21-3)14(10)15(13)18/h4-7,17H,1-3H3

InChIKey:
VYRIGRQQKUZPEX-UHFFFAOYSA-N

DeepSMILES:
COcccO)ccc6)occc6=O))cOC))ccc6))OC

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

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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: 1.169

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Chemical structure download