Summary

IMPPAT Phytochemical identifier: IMPHY001985

Phytochemical name: Hedychenone

Synonymous chemical names:
hedychenone

External chemical identifiers:
CID:12067184, ChEMBL:CHEMBL450467, ZINC:ZINC000015167729, MolPort-035-705-928

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Chemical structure information

SMILES:
CC1=CC(=O)[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C

InChI:
InChI=1S/C20H26O2/c1-14-12-17(21)18-19(2,3)9-5-10-20(18,4)16(14)7-6-15-8-11-22-13-15/h6-8,11-13,16,18H,5,9-10H2,1-4H3/b7-6+/t16-,18-,20+/m0/s1

InChIKey:
MXTCKNHXBBXULO-ZJDHVTHPSA-N

DeepSMILES:
CC=CC=O)[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C

Functional groups:
CC(C)=CC(C)=O, c/C=C/C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C=Cc2ccoc2)C2CCCCC12

Scaffold Graph/Node level:
OC1CCC(CCC2CCOC2)C2CCCCC12

Scaffold Graph level:
CC1CCC(CCC2CCCC2)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 2.67

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Chemical structure download