Summary

IMPPAT Phytochemical identifier: IMPHY001202

Phytochemical name: Caloxanthone B

Synonymous chemical names:
caloxanthone b

External chemical identifiers:
CID:102066908

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1oc1c(c2=O)c(O)cc2c1C(C)(C)C(O2)C)CC=C(C)C

InChI:
InChI=1S/C24H26O6/c1-11(2)7-8-13-9-15(26)21(28-6)23-17(13)20(27)18-14(25)10-16-19(22(18)30-23)24(4,5)12(3)29-16/h7,9-10,12,25-26H,8H2,1-6H3

InChIKey:
DNRJSJQWXWNVSH-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occc6=O))cO)ccc6CC)C)CO5)C))))))))))))CC=CC)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2c3c(ccc12)OCC3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCOC3CCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCC3CCC12

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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: 2.803

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Chemical structure download