Nannochelin A
AlkaPlorer ID: AK053680
Synonym: None
IUPAC Name: 2-hydroxy-4-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-[2-[[(2S)-6-[hydroxy-[(E)-3-phenylprop-2-enoyl]amino]-1-methoxy-1-oxohexan-2-yl]amino]-2-oxoethyl]-4-oxobutanoic acid
Structure
SMILES: COC(=O)[C@H](CCCCN(O)C(=O)/C=C/C1=CC=CC=C1)N=C(O)CC(O)(CC(O)=N[C@@H](CCCCN(O)C(=O)/C=C/C1=CC=CC=C1)C(=O)OC)C(=O)O
InChI: InChI=1S/C38H48N4O13/c1-54-35(47)29(17-9-11-23-41(52)33(45)21-19-27-13-5-3-6-14-27)39-31(43)25-38(51,37(49)50)26-32(44)40-30(36(48)55-2)18-10-12-24-42(53)34(46)22-20-28-15-7-4-8-16-28/h3-8,13-16,19-22,29-30,51-53H,9-12,17-18,23-26H2,1-2H3,(H,39,43)(H,40,44)(H,49,50)/b21-19+,22-20+/t29-,30-/m0/s1
InChIKey: PLSKKAXSAYSCJS-HTPZWQEUSA-N
Reference
PubChem CID: 11814693
LOTUS: LTS0149111
SuperNatural Ⅲ: SN0288861-02
NPASS: NPC43755
{NPAtlas: NPA018624
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nannocystis exedens | Nannocystis | Nannocystaceae | Nannocystales | None | Myxococcota | None | Bacteria |
Properties Information
Molecule Weight: 768.8170000000005
TPSA？: 256.39
MolLogP？: 3.781500000000002
Number of H-Donors: 6
Number of H-Acceptors: 12
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Candida albicans | Candida albicans | MIC | 33.3 | ug.mL-1 | 10.1021/np500632c |
| Chromobacterium violaceum | Chromobacterium violaceum | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Escherichia coli | Escherichia coli | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Homo sapiens | A-431 | IC50 | 100.0 | nM | 10.1021/np500632c |
| Homo sapiens | A549 | IC50 | 120.0 | nM | 10.1021/np500632c |
| Homo sapiens | HUVEC | IC50 | 50.0 | nM | 10.1021/np500632c |
| Homo sapiens | MCF7 | IC50 | 220.0 | nM | 10.1021/np500632c |
| Mucor hiemalis | Mucor hiemalis | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Mus musculus | L929 | IC50 | 1820.0 | nM | 10.1021/np500632c |
| Mycobacterium avium subsp. paratuberculosis | Mycobacterium avium subsp. paratuberculosis | GI | 2.5 | None | 10.1021/jm0104522 |
| Mycolicibacterium diernhoferi | Mycolicibacterium diernhoferi | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Nocardia sp. | Nocardia sp. | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Paenibacillus polymyxa | Paenibacillus polymyxa | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Pseudomonas aeruginosa | Pseudomonas aeruginosa | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Saccharomyces cerevisiae | Saccharomyces cerevisiae | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Staphylococcus aureus | Staphylococcus aureus | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| Wickerhamomyces anomalus | Wickerhamomyces anomalus | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |
| None | NON-PROTEIN TARGET | IC50 | 50.0 | nM | 10.1021/np500632c |
| None | NON-PROTEIN TARGET | IC50 | 190.0 | nM | 10.1021/np500632c |
| None | NON-PROTEIN TARGET | IC50 | 1950.0 | nM | 10.1021/np500632c |
| None | NON-PROTEIN TARGET | MIC | 66.6 | ug.mL-1 | 10.1021/np500632c |