Epilyngbyastatin 1
AlkaPlorer ID: AK052389
Synonym: None
IUPAC Name: (2S,8S,14S,17S,20S,25S,28R,29S)-2-[(2S)-butan-2-yl]-28-ethyl-17-[(4-methoxyphenyl)methyl]-7,13,16,20,22,22,24,25,29-nonamethyl-8-(2-methylpropyl)-14-propan-2-yl-1-oxa-4,7,10,13,16,19,24,27-octazacyclotriacontane-3,6,9,12,15,18,21,23,26,30-decone
Structure
SMILES: CC[C@H](C)[C@@H]1OC(=O)[C@@H](C)[C@@H](CC)N=C(O)[C@H](C)N(C)C(=O)C(C)(C)C(=O)[C@H](C)N=C(O)[C@H](CC2=CC=C(OC)C=C2)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)CN=C(O)[C@H](CC(C)C)N(C)C(=O)CN=C1O
InChI: InChI=1S/C51H82N8O12/c1-18-30(7)42-47(66)53-26-39(60)57(14)37(24-28(3)4)45(64)52-27-40(61)59(16)41(29(5)6)48(67)58(15)38(25-34-20-22-35(70-17)23-21-34)46(65)54-32(9)43(62)51(11,12)50(69)56(13)33(10)44(63)55-36(19-2)31(8)49(68)71-42/h20-23,28-33,36-38,41-42H,18-19,24-27H2,1-17H3,(H,52,64)(H,53,66)(H,54,65)(H,55,63)/t30-,31-,32-,33-,36+,37-,38-,41-,42-/m0/s1
InChIKey: MKKWMLGEOYGWEO-XTVFHPCRSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Lyngbya majuscula | Lyngbya | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| Schizothrix calcicola | Schizothrix | Schizotrichaceae | Pseudanabaenales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 999.2609999999996
TPSA？: 264.2
MolLogP？: 5.463700000000011
Number of H-Donors: 4
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | MIC | 0.1 | ug.mL-1 | 10.1021/np9801211 |
| Homo sapiens | LoVo | MIC | 0.5 | ug.mL-1 | 10.1021/np9801211 |
| Mus musculus | L1210 | Activity | 450.0 | Zone units | 10.1021/np9801211 |
| Mus musculus | MC-38 | Activity | 670.0 | Zone units | 10.1021/np9801211 |
| Mus musculus | MC-38 | Activity | nan | None | 10.1021/np9801211 |
| Mus musculus | MC-38 | T/C | 93.0 | % | 10.1021/np9801211 |
| Mus musculus | Mus musculus | Activity | -8.0 | % | 10.1021/np9801211 |
| Mus musculus | Mus musculus | Activity | -4.0 | % | 10.1021/np9801211 |
| Mus musculus | Mus musculus | Activity | -3.0 | % | 10.1021/np9801211 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/np9801211 |
| Rattus norvegicus | A10 | Activity | nan | None | 10.1021/np9801211 |
| None | NON-PROTEIN TARGET | Activity | 570.0 | Zone units | 10.1021/np9801211 |
| None | NON-PROTEIN TARGET | Activity | 580.0 | Zone units | 10.1021/np9801211 |
| None | NON-PROTEIN TARGET | Activity | 650.0 | Zone units | 10.1021/np9801211 |
| None | NON-PROTEIN TARGET | Activity | nan | None | 10.1021/np9801211 |
| None | NON-PROTEIN TARGET | T/C | 61.0 | % | 10.1021/np9801211 |