Spumigin A
AlkaPlorer ID: AK002782
Synonym: None
IUPAC Name: (2S,4S)-N-[(2S)-5-(diaminomethylideneamino)-1-hydroxypentan-2-yl]-1-[(2R)-2-[[(2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoyl]amino]-4-(4-hydroxyphenyl)butanoyl]-4-methylpyrrolidine-2-carboxamide
Structure
SMILES: C[C@H]1C[C@@H](C(=O)N[C@H](CO)CCCNC(=N)N)N(C(=O)[C@@H](CCC2=CC=C(O)C=C2)NC(=O)[C@H](O)CC2=CC=C(O)C=C2)C1
InChI: InChI=1S/C31H44N6O7/c1-19-15-26(28(42)35-22(18-38)3-2-14-34-31(32)33)37(17-19)30(44)25(13-8-20-4-9-23(39)10-5-20)36-29(43)27(41)16-21-6-11-24(40)12-7-21/h4-7,9-12,19,22,25-27,38-41H,2-3,8,13-18H2,1H3,(H,35,42)(H,36,43)(H4,32,33,34)/t19-,22-,25+,26-,27+/m0/s1
InChIKey: LRHLULGPZSFCCN-VOTIHEBESA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Anabaena | Nostocaceae | Nostocales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 612.7280000000003
TPSA？: 221.33
MolLogP？: 0.0961700000000062
Number of H-Donors: 9
Number of H-Acceptors: 8
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Thrombin | EC50 | 2100.0 | nM | 10.1021/np300282a |
| Homo sapiens | Cathepsin B | EC50 | 200.0 | nM | 10.1021/np300282a |
| Homo sapiens | Plasminogen | EC50 | 4900.0 | nM | 10.1021/np300282a |
| Homo sapiens | Thrombin | EC50 | 7500.0 | nM | 10.1021/np300282a |
| None | Unchecked | EC50 | 26300.0 | nM | 10.1021/np300282a |
| None | Unchecked | Ratio EC50 | 10.0 | None | 10.1021/np300282a |