Summary

IMPPAT Phytochemical identifier: IMPHY000612

Phytochemical name: Dihydromollugin

Synonymous chemical names:
dihydromollugin

External chemical identifiers:
CID:10779560, ChEMBL:CHEMBL459117, ZINC:ZINC000014594660, SureChEMBL:SCHEMBL13363941, MolPort-047-408-948

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Chemical structure information

SMILES:
COC(=O)c1c2CCC(Oc2c2c(c1O)cccc2)(C)C

InChI:
InChI=1S/C17H18O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-7,18H,8-9H2,1-3H3

InChIKey:
AKPYYGWMASCNAF-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccCCCOc6ccc%10O))cccc6))))))))C)C

Functional groups:
cC(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c(ccc2c1)CCCO3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCOC12

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Naphthopyrans

NP-Likeness score: 1.106

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Chemical structure download