Summary

IMPPAT Phytochemical identifier: IMPHY008507

Phytochemical name: garcinone B

Synonymous chemical names:
garcinone b

External chemical identifiers:
CID:5495928, ChEMBL:CHEMBL560332, ChEBI:171874, ZINC:ZINC000015252160, SureChEMBL:SCHEMBL17056912

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc2c(c1O)c(=O)c1c(o2)cc(c2c1C=CC(O2)(C)C)O)C

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

InChIKey:
HVXHJNVYRXRHNX-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6O))c=O)cco6)cccc6C=CCO6)C)C))))))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=c1c2ccccc2oc2ccc3c(c12)C=CCO3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCC3OCCCC3C21

Scaffold Graph level:
CC1C2CCCCC2CC2CCC3CCCCC3C21

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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: 2.644

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Chemical structure download