Summary

IMPPAT Phytochemical identifier: IMPHY001955

Phytochemical name: Ferulin

Synonymous chemical names:
ferulin

External chemical identifiers:
CID:11896611, ZINC:ZINC000004672269

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Chemical structure information

SMILES:
C[C@@H]1C(=O)O[C@@H]2[C@@H]1C=C1C(=CC(=O)C1=C(C2)C)C

InChI:
InChI=1S/C15H16O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,9,11,13H,5H2,1-3H3/t9-,11+,13-/m0/s1

InChIKey:
FRBORWNVTCITAQ-NDMJEZRESA-N

DeepSMILES:
C[C@@H]C=O)O[C@@H][C@@H]5C=CC=CC=O)C5=CC%10)C)))))C

Functional groups:
CC1=CC(=O)C(=C(C)C)C1=CC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2C=C3C=CC(=O)C3=CCC2O1

Scaffold Graph/Node level:
OC1CC2CC3CCC(O)C3CCC2O1

Scaffold Graph level:
CC1CC2CCC3C(C)CCC3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Guaiane sesquiterpenoids

NP-Likeness score: 2.619

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Chemical structure download