Anabaenopeptin B
AlkaPlorer ID: AK051170
Synonym: None
IUPAC Name: (2S)-2-[[(3S,6S,9S,12S,15R)-3-benzyl-9-[2-(4-hydroxyphenyl)ethyl]-6,7-dimethyl-2,5,8,11,14-pentaoxo-12-propan-2-yl-1,4,7,10,13-pentazacyclononadec-15-yl]carbamoylamino]-5-(diaminomethylideneamino)pentanoic acid
Structure
SMILES: CC(C)[C@@H]1NC(=O)[C@H](NC(=O)N[C@@H](CCCN=C(N)N)C(=O)O)CCCCNC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C)N(C)C(=O)[C@H](CCC2=CC=C(O)C=C2)NC1=O
InChI: InChI=1S/C41H60N10O9/c1-24(2)33-37(56)46-30(20-17-26-15-18-28(52)19-16-26)38(57)51(4)25(3)34(53)47-32(23-27-11-6-5-7-12-27)35(54)44-21-9-8-13-29(36(55)50-33)48-41(60)49-31(39(58)59)14-10-22-45-40(42)43/h5-7,11-12,15-16,18-19,24-25,29-33,52H,8-10,13-14,17,20-23H2,1-4H3,(H,44,54)(H,46,56)(H,47,53)(H,50,55)(H,58,59)(H4,42,43,45)(H2,48,49,60)/t25-,29+,30-,31-,32-,33-/m0/s1
InChIKey: ZDOVFDLIJJGVQM-APNXPRSCSA-N
Reference
PubChem CID: 10418061
LOTUS: LTS0270901
SuperNatural Ⅲ: SN0467531-02
NPASS: NPC274198
{NPAtlas: NPA003292
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Oscillatoria | Oscillatoriaceae | Oscillatoriales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
| None | Cyanobacterium | Geminocystaceae | Chroococcales | Cyanophyceae | Cyanobacteriota | None | Bacteria |
Properties Information
Molecule Weight: 836.9920000000001
TPSA？: 299.7699999999999
MolLogP？: -0.0004999999999885
Number of H-Donors: 10
Number of H-Acceptors: 9
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Carboxypeptidase A1 | Activity | nan | None | 10.1021/np000120k |
| Homo sapiens | Carboxypeptidase A1 | IC50 | 3900.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Carboxypeptidase A1 | IC50 | 24000.0 | nM | 10.1016/j.bmcl.2016.09.008 |
| Homo sapiens | Carboxypeptidase B2 isoform A | IC50 | 1.5 | nM | 10.1021/jm501840b |
| Homo sapiens | Carboxypeptidase N, catalytic subunit | IC50 | 5400.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor VII | IC50 | 100000.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor X | IC50 | 100000.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Coagulation factor XI | IC50 | 24000.0 | nM | 10.1021/jm501840b |
| Homo sapiens | Thrombin | IC50 | 1600.0 | nM | 10.1021/jm501840b |
| None | Unchecked | IC50 | nan | ug.mL-1 | 10.1016/s0960-894x(99)00191-2 |
| None | Unchecked | Ratio IC50 | 500.0 | None | 10.1021/jm501840b |