UNPD70038
AlkaPlorer ID: AK100286
Synonym: None
IUPAC Name: 2-[4-[(E,12S,13Z)-4-hydroxy-13-(3-hydroxy-4-methyl-5-oxofuran-2-ylidene)-4,8,12-trimethyltridec-7-enyl]-5-oxo-2H-pyrrol-1-yl]acetic acid
Structure
SMILES: CC1=C(O)/C(=C/[C@@H](C)CCC/C(C)=C/CCC(C)(O)CCCC2=CCN(CC(=O)O)C2=O)OC1=O
InChI: InChI=1S/C27H39NO7/c1-18(8-5-9-19(2)16-22-24(31)20(3)26(33)35-22)10-6-13-27(4,34)14-7-11-21-12-15-28(25(21)32)17-23(29)30/h10,12,16,19,31,34H,5-9,11,13-15,17H2,1-4H3,(H,29,30)/b18-10+,22-16-/t19-,27?/m0/s1
InChIKey: WYYBBHDVIXUYQA-XYFXRZADSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | None | Irciniidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 489.6090000000003
TPSA？: 124.37
MolLogP？: 4.566500000000003
Number of H-Donors: 3
Number of H-Acceptors: 6
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Glycine receptor subunit alpha-1 | Activity | 217.0 | % | 10.1016/j.bmc.2010.03.002 |
| Homo sapiens | Glycine receptor subunit alpha-1 | Activity | nan | None | 10.1016/j.bmc.2010.03.002 |
| Homo sapiens | Glycine receptor subunit alpha-1 | IC50 | nan | None | 10.1016/j.bmc.2010.03.002 |
| Homo sapiens | Glycine receptor subunit alpha-3 | EC50 | nan | None | 10.1016/j.bmc.2010.03.002 |
| Homo sapiens | Glycine receptor subunit alpha-3 | IC50 | nan | None | 10.1016/j.bmc.2010.03.002 |