Summary

IMPPAT Phytochemical identifier: IMPHY007311

Phytochemical name: Rubraxanthone

Synonymous chemical names:
rubraxanthone

External chemical identifiers:
CID:9953366, ChEMBL:CHEMBL458846, ChEBI:66318, ZINC:ZINC000013393279, SureChEMBL:SCHEMBL8664946

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1C/C=C(/CCC=C(C)C)C)c(=O)c1c(o2)cc(cc1O)O

InChI:
InChI=1S/C24H26O6/c1-13(2)6-5-7-14(3)8-9-16-21-20(12-18(27)24(16)29-4)30-19-11-15(25)10-17(26)22(19)23(21)28/h6,8,10-12,25-27H,5,7,9H2,1-4H3/b14-8+

InChIKey:
JLTSTSRANGPLOQ-RIYZIHGNSA-N

DeepSMILES:
COccO)cccc6C/C=C/CCC=CC)C)))))C)))))c=O)cco6)cccc6O)))O

Functional groups:
C/C=C(/C)C, CC=C(C)C, 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: 2.315

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Chemical structure download