Summary

IMPPAT Phytochemical identifier: IMPHY001013

Phytochemical name: 8-Deoxylactucin

Synonymous chemical names:
8-deoxylactucin

External chemical identifiers:
CID:442196, ChEMBL:CHEMBL365239, ChEBI:2313, ZINC:ZINC000006654972, SureChEMBL:SCHEMBL14215979, MolPort-038-386-482

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Chemical structure information

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

InChI:
InChI=1S/C15H16O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,10,13-14,16H,2-4,6H2,1H3/t10-,13-,14-/m0/s1

InChIKey:
NIYXMGSLECQTQT-BPNCWPANSA-N

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

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: 3.28

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Chemical structure download