Summary

IMPPAT Phytochemical identifier: IMPHY005446

Phytochemical name: 1-Isomangostin

Synonymous chemical names:
1-isomangostin, i-isomangostin

External chemical identifiers:
CID:5281641, ChEMBL:CHEMBL481309, ChEBI:636, ZINC:ZINC000005854633, SureChEMBL:SCHEMBL13795112, MolPort-028-599-771

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1CC=C(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O

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

InChIKey:
JUHXHWKPHWGZKL-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6CC=CC)C)))))c=O)cco6)cccc6OCC)C)CC6))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2ccccc2oc2ccc3c(c12)OCCC3

Scaffold Graph/Node level:
OC1C2CCCCC2OC2CCC3CCCOC3C21

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: 2.227

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Chemical structure download