Summary

IMPPAT Phytochemical identifier: IMPHY009502

Phytochemical name: Mollugin

Synonymous chemical names:
mollugin

External chemical identifiers:
CID:124219, ChEMBL:CHEMBL446008, ChEBI:141063, ZINC:ZINC000000007267, SureChEMBL:SCHEMBL2115949, MolPort-020-005-750

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Chemical structure information

SMILES:
COC(=O)c1c2C=CC(Oc2c2c(c1O)cccc2)(C)C

InChI:
InChI=1S/C17H16O4/c1-17(2)9-8-12-13(16(19)20-3)14(18)10-6-4-5-7-11(10)15(12)21-17/h4-9,18H,1-3H3

InChIKey:
VLGATXOTCNBWIT-UHFFFAOYSA-N

DeepSMILES:
COC=O)ccC=CCOc6ccc%10O))cccc6))))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccc3ccccc3c2OC1

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 Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthalenes and derivatives

NP-Likeness score: 1.798

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Chemical structure download