Summary

IMPPAT Phytochemical identifier: IMPHY008614

Phytochemical name: Mansonone E

Synonymous chemical names:
mansonone e

External chemical identifiers:
CID:94303, ChEMBL:CHEMBL362672, SureChEMBL:SCHEMBL7755715

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Chemical structure information

SMILES:
CC1COC2=C(C)C(=O)C(=O)c3c2c1ccc3C

InChI:
InChI=1S/C15H14O3/c1-7-4-5-10-8(2)6-18-15-9(3)13(16)14(17)11(7)12(10)15/h4-5,8H,6H2,1-3H3

InChIKey:
SYWTYRLIJCHSLJ-UHFFFAOYSA-N

DeepSMILES:
CCCOC=CC)C=O)C=O)cc6c%10ccc6C

Functional groups:
COC1=C(C)C(=O)C(=O)cc1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2OCCc3cccc(c32)C1=O

Scaffold Graph/Node level:
OC1CC2OCCC3CCCC(C1O)C32

Scaffold Graph level:
CC1CC2CCCC3CCCC(C1C)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Cadinane sesquiterpenoids

NP-Likeness score: 1.976

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Chemical structure download