Summary

IMPPAT Phytochemical identifier: IMPHY002549

Phytochemical name: BR-Xanthone B

Synonymous chemical names:
2,4,5-trihydroxy-1-methoxyxanthone, br-xanthone b

External chemical identifiers:
CID:14034125, ChEBI:138777, SureChEMBL:SCHEMBL2054079

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1c(=O)c1c(o2)c(O)ccc1)O

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

InChIKey:
POWRXIZFZXGLOK-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6c=O)cco6)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: Shikimates and Phenylpropanoids

NP Classifier Superclass: Xanthones

NP Classifier Class: Plant xanthones

NP-Likeness score: 1.823

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Chemical structure download