Summary

IMPPAT Phytochemical identifier: IMPHY013142

Phytochemical name: BR-xanthone A

Synonymous chemical names:
br-xanthone a

External chemical identifiers:
CID:13964005, ChEMBL:CHEMBL517938, ZINC:ZINC000014766825, SureChEMBL:SCHEMBL15006535, MolPort-035-706-482

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Chemical structure information

SMILES:
Oc1cc2oc3cc4OC(C)(C)CCc4c(c3c(=O)c2c2c1OC(C)(C)CC2)O

InChI:
InChI=1S/C23H24O6/c1-22(2)7-5-11-14(28-22)10-16-18(19(11)25)20(26)17-12-6-8-23(3,4)29-21(12)13(24)9-15(17)27-16/h9-10,24-25H,5-8H2,1-4H3

InChIKey:
QFURCBFEIGTKCW-UHFFFAOYSA-N

DeepSMILES:
OcccocccOCC)C)CCc6cc%10c=O)c%14cc%18OCC)C)CC6)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2cc3c(cc2oc2ccc4c(c12)CCCO4)OCCC3

Scaffold Graph/Node level:
OC1C2CC3CCCOC3CC2OC2CCC3OCCCC3C21

Scaffold Graph level:
CC1C2CC3CCCCC3CC2CC2CCC3CCCCC3C21

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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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Methyl xanthones, Plant xanthones

NP-Likeness score: 1.773

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Chemical structure download