Summary

IMPPAT Phytochemical identifier: IMPHY014779

Phytochemical name: 11beta,13-Dihydro-8-deoxylactucin

Synonymous chemical names:
8-desoxylactucin and its 11,13-dihydro derivative(jacquinelin)

External chemical identifiers:
CID:14163574, ChEMBL:CHEMBL448636, ChEBI:90279, ZINC:ZINC000040379019, SureChEMBL:SCHEMBL14215976

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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)[C@H]3C

InChI:
InChI=1S/C15H18O4/c1-7-3-4-10-8(2)15(18)19-14(10)13-9(6-16)5-11(17)12(7)13/h5,8,10,13-14,16H,3-4,6H2,1-2H3/t8-,10-,13-,14-/m0/s1

InChIKey:
SNIFBMIPCYBVSS-LMVZTGKYSA-N

DeepSMILES:
OCC=CC=O)C=CC)CC[C@@H][C@@H][C@@H]%107)OC=O)[C@H]5C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2CCC=C3C(=O)C=CC3C2O1

Scaffold Graph/Node level:
OC1CC2CCCC3C(O)CCC3C2O1

Scaffold Graph level:
CC1CC2CCCC3C(C)CCC3C2C1

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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: 2.927

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Chemical structure download