Summary

IMPPAT Phytochemical identifier: IMPHY013172

Phytochemical name: Mandassidione

Synonymous chemical names:
mandassidione

External chemical identifiers:
CID:14109869, ChEMBL:CHEMBL462896

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Chemical structure information

SMILES:
CC(=O)CCC(C(=C)C)CC1=C(C)CCC1=O

InChI:
InChI=1S/C15H22O2/c1-10(2)13(7-6-12(4)16)9-14-11(3)5-8-15(14)17/h13H,1,5-9H2,2-4H3

InChIKey:
VALJTPGALJMVTL-UHFFFAOYSA-N

DeepSMILES:
CC=O)CCCC=C)C))CC=CC)CCC5=O

Functional groups:
C=C(C)C, CC(C)=O, CC1=C(C)C(=O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC1

Scaffold Graph/Node level:
OC1CCCC1

Scaffold Graph level:
CC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Terpenoids

NP-Likeness score: 2.175

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Chemical structure download