Bathymodiolamide A
AlkaPlorer ID: AK051260
Synonym: None
IUPAC Name: [(2S,3R,4S)-4-(dodecanoylamino)-2-[(6Z,9Z,12Z)-hexadeca-6,9,12-trienoyl]oxy-3,5-dihydroxypentyl] hexadecanoate
Structure
SMILES: CCC/C=C\C/C=C\C/C=C\CCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)[C@H](O)[C@H](CO)N=C(O)CCCCCCCCCCC
InChI: InChI=1S/C49H89NO7/c1-4-7-10-13-16-19-21-23-25-28-31-34-37-40-47(53)56-43-45(57-48(54)41-38-35-32-29-26-24-22-20-17-14-11-8-5-2)49(55)44(42-51)50-46(52)39-36-33-30-27-18-15-12-9-6-3/h11,14,20,22,26,29,44-45,49,51,55H,4-10,12-13,15-19,21,23-25,27-28,30-43H2,1-3H3,(H,50,52)/b14-11-,22-20-,29-26-/t44-,45-,49+/m0/s1
InChIKey: ZWRWCDYNQPJUJY-MWNPFMMGSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Bathymodiolus thermophilus | Bathymodiolus | Mytilidae | Mytilida | Bivalvia | Mollusca | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 804.2509999999999
TPSA？: 125.65
MolLogP？: 13.331199999999976
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 0
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | HeLa | IC50 | 400.0 | nM | 10.1021/np100601w |
| Homo sapiens | MCF7 | IC50 | 100.0 | nM | 10.1021/np100601w |