Summary

IMPPAT Phytochemical identifier: IMPHY014188

Phytochemical name: 3,6-Diethoxy-1-hydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one

Synonymous chemical names:
di-o-ethylmangostin

External chemical identifiers:
CID:10671899, ChEMBL:CHEMBL517940, ZINC:ZINC000039166366

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Chemical structure information

SMILES:
CCOc1cc2oc3cc(OCC)c(c(c3c(=O)c2c(c1CC=C(C)C)O)CC=C(C)C)OC

InChI:
InChI=1S/C28H34O6/c1-8-32-20-14-22-25(26(29)18(20)12-10-16(3)4)27(30)24-19(13-11-17(5)6)28(31-7)23(33-9-2)15-21(24)34-22/h10-11,14-15,29H,8-9,12-13H2,1-7H3

InChIKey:
URKKQYOYBPWWGJ-UHFFFAOYSA-N

DeepSMILES:
CCOcccocccOCC)))ccc6c=O)c%10cc%14CC=CC)C)))))O)))))CC=CC)C)))))OC

Functional groups:
CC=C(C)C, 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: 1.4

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Chemical structure download