Summary

IMPPAT Phytochemical identifier: IMPHY013124

Phytochemical name: 1-Isomangostin Hydrate

Synonymous chemical names:
1-isomangostin hydrate

External chemical identifiers:
CID:13873659, ChEMBL:CHEMBL1789657, ZINC:ZINC000071281093, SureChEMBL:SCHEMBL17057012, MolPort-039-338-356

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Chemical structure information

SMILES:
COc1c(O)cc2c(c1CCC(O)(C)C)c(=O)c1c(o2)cc(c2c1OC(C)(C)CC2)O

InChI:
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3

InChIKey:
QEERGWNVXZILOR-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6CCCO)C)C)))))c=O)cco6)cccc6OCC)C)CC6))))))O

Functional groups:
CO, 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: 2.026

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Chemical structure download