Summary

IMPPAT Phytochemical identifier: IMPHY001471

Phytochemical name: toxyloxanthone B

Synonymous chemical names:
toxyloxanthone b

External chemical identifiers:
CID:14886044, ChEMBL:CHEMBL482997, SureChEMBL:SCHEMBL22704766

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)oc1c(c2=O)c2C=CC(Oc2c(c1)O)(C)C

InChI:
InChI=1S/C18H14O6/c1-18(2)4-3-9-14-13(7-11(21)17(9)24-18)23-12-6-8(19)5-10(20)15(12)16(14)22/h3-7,19-21H,1-2H3

InChIKey:
MFKYNKVEQUTJEH-UHFFFAOYSA-N

DeepSMILES:
OcccO)ccc6)occc6=O))cC=CCOc6cc%10)O))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccc3c(c12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCC3OCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

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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: 2.526

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Chemical structure download