Summary

IMPPAT Phytochemical identifier: IMPHY008420

Phytochemical name: Loganetin

Synonymous chemical names:
loganetin

External chemical identifiers:
CID:10466307, ZINC:ZINC000038918080, SureChEMBL:SCHEMBL10042272, MolPort-039-052-622

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]([C@@H]2C)O)O

InChI:
InChI=1S/C11H16O5/c1-5-8(12)3-6-7(10(13)15-2)4-16-11(14)9(5)6/h4-6,8-9,11-12,14H,3H2,1-2H3/t5-,6+,8-,9+,11+/m0/s1

InChIKey:
XWOHZIIPBYAMJX-KHBMLBSESA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H][C@@H]5C))O)))))O

Functional groups:
CO, COC(=O)C1=CO[C@@H](O)CC1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2CO1

Scaffold Graph/Node level:
C1CC2CCOCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Monoterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.793

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Chemical structure download