Mycalamide B
AlkaPlorer ID: AK008212
Synonym: None
IUPAC Name: (2S)-N-[(4S,4aS,6R,8S,8aR)-6-[(2S)-3-hydroxy-2-methoxypropyl]-8-methoxy-7,7-dimethyl-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-4-yl]-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetamide
Structure
SMILES: C=C1C[C@](OC)([C@H](O)C(O)=N[C@H]2OCO[C@H]3[C@@H]2O[C@H](C[C@@H](CO)OC)C(C)(C)[C@@H]3OC)O[C@H](C)[C@@H]1C
InChI: InChI=1S/C25H43NO10/c1-13-10-25(32-8,36-15(3)14(13)2)20(28)22(29)26-23-19-18(33-12-34-23)21(31-7)24(4,5)17(35-19)9-16(11-27)30-6/h14-21,23,27-28H,1,9-12H2,2-8H3,(H,26,29)/t14-,15-,16+,17-,18+,19+,20-,21-,23+,25-/m1/s1
InChIKey: AAABMNXUOFPYQK-GRMLSQNXSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Mycale sp. | Mycale | Mycalidae | Poecilosclerida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 517.6160000000003
TPSA？: 137.66
MolLogP？: 1.5526000000000009
Number of H-Donors: 3
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | SH-SY5Y | IC50 | 6.42 | nM | 10.1021/np9904511 |
| Mus musculus | P388 | IC50 | 1.3 | nM | 10.1021/np9904511 |
| Sus scrofa | LLC-PK1 | IC50 | 19.43 | nM | 10.1021/np9904511 |
| None | NON-PROTEIN TARGET | IC50 | 9.3 | nM | 10.1021/np9904511 |