Summary

IMPPAT Phytochemical identifier: IMPHY001170

Phytochemical name: Cratoxylone

Synonymous chemical names:
cratoxylone

External chemical identifiers:
CID:102004659, ChEMBL:CHEMBL4217516, ZINC:ZINC000014727631, MolPort-044-726-876

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c(c1O)CCC(O)(C)C)O

InChI:
InChI=1S/C24H28O7/c1-12(2)6-7-14-19-17(11-16(26)23(14)30-5)31-18-10-15(25)13(8-9-24(3,4)29)21(27)20(18)22(19)28/h6,10-11,25-27,29H,7-9H2,1-5H3

InChIKey:
JSXIWUDODLMCGG-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCCO)C)C)))))O

Functional groups:
CC=C(C)C, CO, 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: 2.185

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Chemical structure download