dysinosin A
AlkaPlorer ID: AK048007
Synonym: None
IUPAC Name: [(2R)-3-[[(2R)-1-[(2S,3aR,5S,6S,7aS)-2-[2-[1-(diaminomethylidene)-2,5-dihydropyrrol-1-ium-3-yl]ethylcarbamoyl]-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] sulfate
Structure
SMILES: CO[C@H](COS(=O)(=O)[O-])C(=O)N[C@H](CC(C)C)C(=O)N1[C@H](C(=O)NCCC2=CC[N+](=C(N)N)C2)C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]21
InChI: InChI=1S/C26H44N6O10S/c1-14(2)8-17(30-24(36)22(41-3)13-42-43(38,39)40)25(37)32-18-11-21(34)20(33)10-16(18)9-19(32)23(35)29-6-4-15-5-7-31(12-15)26(27)28/h5,14,16-22,33-34H,4,6-13H2,1-3H3,(H6,27,28,29,30,35,36,38,39,40)/t16-,17-,18+,19+,20+,21+,22-/m1/s1
InChIKey: FJKGWCOVORXKMM-FAWMDMTCSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lamellodysidea chlorea | Lamellodysidea | Dysideidae | Dictyoceratida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 632.7370000000003
TPSA？: 249.68
MolLogP？: -3.1573999999999955
Number of H-Donors: 6
Number of H-Acceptors: 10
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Coagulation factor VII | Ki | 108.0 | nM | 10.1021/np049968p |
| Homo sapiens | Coagulation factor VII | Ki | 110.0 | nM | 10.1016/j.bmcl.2009.04.056 |
| Homo sapiens | Thrombin | IC50 | 46.0 | nM | 10.1016/j.bmcl.2009.07.107 |
| Homo sapiens | Thrombin | Ki | 450.0 | nM | 10.1016/j.bmcl.2009.04.056 |
| Homo sapiens | Thrombin | Ki | 452.0 | nM | 10.1021/np049968p |