lactucopicrin   Click here for help

GtoPdb Ligand ID: 12499

Synonyms: lactopicrin | lactupicrin
Compound class: Natural product
Comment: Lactucopicrin/lactupicrin is a naturally ocurring compond that is present in chicory plants.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 110.13
Molecular weight 410.42
XLogP -0.6
No. Lipinski's rules broken 0
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Canonical SMILES CC1=C2C(=O)C=C(CO)[C@@H]2[C@@H]3[C@H](C(=C)C(=O)O3)[C@H](C1)OC(=O)CC4=CC=C(C=C4)O
Isomeric SMILES CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO
InChI InChI=1S/C23H22O7/c1-11-7-17(29-18(27)8-13-3-5-15(25)6-4-13)20-12(2)23(28)30-22(20)21-14(10-24)9-16(26)19(11)21/h3-6,9,17,20-22,24-25H,2,7-8,10H2,1H3/t17-,20+,21-,22-/m0/s1
Classification Click here for help
Compound class Natural product
IUPAC Name Click here for help
[(3aR,4S,9aS,9bR)-9-(hydroxymethyl)-6-methyl-3-methylidene-2,7-dioxo-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-4-yl] 2-(4-hydroxyphenyl)acetate
Synonyms Click here for help
lactopicrin | lactupicrin
Database Links Click here for help
Specialist databases
GPCRdb Ligand lactucopicrin
Other databases
GtoPdb PubChem SID 479821289
PubChem CID 174880
Search Google for chemical match using the InChIKey UMVSOHBRAQTGQI-XGARDCMYSA-N
Search Google for chemicals with the same backbone UMVSOHBRAQTGQI
UniChem Compound Search for chemical match using the InChIKey UMVSOHBRAQTGQI-XGARDCMYSA-N
UniChem Connectivity Search for chemical match using the InChIKey UMVSOHBRAQTGQI-XGARDCMYSA-N