Summary

IMPPAT Phytochemical identifier: IMPHY002686

Phytochemical name: 3-Isomangostin

Synonymous chemical names:
3-isomangostin

External chemical identifiers:
CID:13873655, ChEMBL:CHEMBL464119, ChEBI:175290, ZINC:ZINC000013382496, SureChEMBL:SCHEMBL15006537, MolPort-028-754-163

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc2c(c1O)CCC(O2)(C)C

InChI:
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(10-15(25)23(14)28-5)29-18-11-16-13(8-9-24(3,4)30-16)21(26)20(18)22(19)27/h6,10-11,25-26H,7-9H2,1-5H3

InChIKey:
KJCDBAVVDILRMP-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6O))CCCO6)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2cc3c(cc12)CCCO3

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: Methyl xanthones, Plant xanthones

NP-Likeness score: 2.346

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Chemical structure download