Marinostatin
AlkaPlorer ID: AK054570
Synonym: None
IUPAC Name: (2S)-2-[[(1S,4S,10S,13S,16S,19S,20R,24S,27S,30S)-19-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]-13-[3-(diaminomethylideneamino)propyl]-27-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-20-methyl-16-(2-methylsulfanylethyl)-3,9,12,15,18,22,25,28,32,35-decaoxo-21,33-dioxa-2,8,11,14,17,26,29,36-octazatricyclo[22.10.2.04,8]hexatriacontane-30-carbonyl]amino]pentanedioic acid
Structure
SMILES: CSCC[C@@H]1N=C(O)[C@@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)CC2=CC=CC=C2)[C@@H](C)OC(=O)C[C@@H]2N=C(O)[C@H](COC(=O)C[C@@H](C(O)=N[C@@H](CCC(=O)O)C(=O)O)N=C(O)[C@H](CO)N=C2O)N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=C(O)C=C2)N=C(O)[C@H](CCCNC(=N)N)N=C1O
InChI: InChI=1S/C60H83N15O21S/c1-29(65-49(83)34(61)23-31-9-5-4-6-10-31)48(82)74-47-30(2)96-46(81)26-39-53(87)72-41(27-76)54(88)69-38(52(86)68-37(59(93)94)17-18-44(78)79)25-45(80)95-28-42(55(89)70-39)73-56(90)43-12-8-21-75(43)58(92)40(24-32-13-15-33(77)16-14-32)71-50(84)35(11-7-20-64-60(62)63)66-51(85)36(19-22-97-3)67-57(47)91/h4-6,9-10,13-16,29-30,34-43,47,76-77H,7-8,11-12,17-28,61H2,1-3H3,(H,65,83)(H,66,85)(H,67,91)(H,68,86)(H,69,88)(H,70,89)(H,71,84)(H,72,87)(H,73,90)(H,74,82)(H,78,79)(H,93,94)(H4,62,63,64)/t29-,30+,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,47-/m0/s1
InChIKey: JZUVZIYGKYSJHT-JFCKRRLISA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Alteromonas sp. | Alteromonas | Alteromonadaceae | Alteromonadales | Gammaproteobacteria | Pseudomonadota | None | Bacteria |
Properties Information
Molecule Weight: 1382.4750000000006
TPSA？: 601.7900000000002
MolLogP？: 2.006970000000004
Number of H-Donors: 18
Number of H-Acceptors: 22
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| None | Unchecked | Ki | 1.5 | nM | 10.1016/j.bmc.2007.03.082 |
| None | Unchecked | Ki | 300.0 | nM | 10.1016/j.bmc.2007.03.082 |