Summary

IMPPAT Phytochemical identifier: IMPHY003564

Phytochemical name: Calabaxanthone

Synonymous chemical names:
calabaxanthone

External chemical identifiers:
CID:341188, ChEBI:172627, ZINC:ZINC000005567794

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Chemical structure information

SMILES:
COc1ccc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)C=CC(O2)(C)C

InChI:
InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3

InChIKey:
PLKQPRRVFTZBAE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6CC=CC)C)))))c=O)cco6)cccc6O))C=CCO6)C)C

Functional groups:
CC=C(C)C, 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: 2.542

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Chemical structure download