Summary

IMPPAT Phytochemical identifier: IMPHY005449

Phytochemical name: Macluraxanthone

Synonymous chemical names:
macluraxanthone

External chemical identifiers:
CID:5281646, ChEMBL:CHEMBL478960, ChEBI:6623, ZINC:ZINC000005447704, SureChEMBL:SCHEMBL2546452, MolPort-001-736-557

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Chemical structure information

SMILES:
C=CC(c1c2OC(C)(C)C=Cc2c(c2c1oc1c(O)c(O)ccc1c2=O)O)(C)C

InChI:
InChI=1S/C23H22O6/c1-6-22(2,3)15-19-12(9-10-23(4,5)29-19)17(26)14-16(25)11-7-8-13(24)18(27)20(11)28-21(14)15/h6-10,24,26-27H,1H2,2-5H3

InChIKey:
XRVLGJCHUWXTDX-UHFFFAOYSA-N

DeepSMILES:
C=CCccOCC)C)C=Cc6ccc%10occO)cO)ccc6c%10=O)))))))))))O)))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cc3c(cc12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CC3OCCCC3CC21

Scaffold Graph level:
CC1C2CCCCC2CC2CC3CCCCC3CC21

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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: 2.749

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Chemical structure download