Summary

IMPPAT Phytochemical identifier: IMPHY000979

Phytochemical name: Lactucine

Synonymous chemical names:
lactucin

External chemical identifiers:
CID:442266, ChEBI:6358, FDASRS:R6E2918904, SureChEMBL:SCHEMBL14215975

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Chemical structure information

SMILES:
OCC1=CC(=O)C2=C(C)C[C@@H]([C@@H]3[C@@H]([C@@H]12)OC(=O)C3=C)O

InChI:
InChI=1S/C15H16O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,9,12-14,16-17H,2-3,5H2,1H3/t9-,12+,13-,14-/m0/s1

InChIKey:
VJQAFLAZRVKAKM-VZLIPTOUSA-N

DeepSMILES:
OCC=CC=O)C=CC)C[C@@H][C@@H][C@@H][C@@H]%107)OC=O)C5=C))))))O

Functional groups:
C=C1CCOC1=O, CC1=CC(=O)C(=C(C)C)C1, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C3C=CC(=O)C3=CCCC12

Scaffold Graph/Node level:
CC1C(O)OC2C1CCCC1C(O)CCC12

Scaffold Graph level:
CC1CC2C(CCCC3C(C)CCC32)C1C

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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: 3.263

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Chemical structure download