Summary

IMPPAT Phytochemical identifier: IMPHY000710

Phytochemical name: Caloxanthone A

Synonymous chemical names:
caloxanthone a

External chemical identifiers:
CID:10046140, ZINC:ZINC000013382721

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Chemical structure information

SMILES:
CC(=CCc1c(O)c(O)cc2c1oc1cc3OC(C)(C)C=Cc3c(c1c2=O)O)C

InChI:
InChI=1S/C23H22O6/c1-11(2)5-6-13-19(25)15(24)9-14-21(27)18-17(28-22(13)14)10-16-12(20(18)26)7-8-23(3,4)29-16/h5,7-10,24-26H,6H2,1-4H3

InChIKey:
PCBFLCFTJOTIAP-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cO)ccc6occcOCC)C)C=Cc6cc%10c%14=O)))O)))))))))))))))))))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: 2.771

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Chemical structure download