LG100754   Click here for help

GtoPdb Ligand ID: 2814

Synonyms: LG 100754 | LG754
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 46.53
Molecular weight 396.27
XLogP 7.86
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCOc1cc2c(cc1C(=CC=CC(=CC(=O)O)C)C)C(C)(C)CCC2(C)C
Isomeric SMILES CCCOc1cc2c(cc1/C(=C\C=C\C(=C\C(=O)O)\C)/C)C(C)(C)CCC2(C)C
InChI InChI=1S/C26H36O3/c1-8-14-29-23-17-22-21(25(4,5)12-13-26(22,6)7)16-20(23)19(3)11-9-10-18(2)15-24(27)28/h9-11,15-17H,8,12-14H2,1-7H3,(H,27,28)/b10-9+,18-15+,19-11-
InChI Key HNODNXQAYXJFMQ-LQUSFLDPSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2E,4E,6Z)-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6, 7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
Synonyms Click here for help
LG 100754 | LG754
Database Links Click here for help
BindingDB Ligand 50052589
CAS Registry No. 180713-37-5 (source: Scifinder)
ChEMBL Ligand CHEMBL109581
GtoPdb PubChem SID 135650518
PubChem CID 6442223
RCSB PDB Ligand 754
Search Google for chemical match using the InChIKey HNODNXQAYXJFMQ-LQUSFLDPSA-N
Search Google for chemicals with the same backbone HNODNXQAYXJFMQ
Search UniChem for chemical match using the InChIKey HNODNXQAYXJFMQ-LQUSFLDPSA-N
Search UniChem for chemicals with the same backbone HNODNXQAYXJFMQ

Product suppliers

View disclaimer

Tocris
LG 100754
Cat. No. 3831