13-N-demethylmethylpendolmycin
AlkaPlorer ID: AK053905
Synonym: None
IUPAC Name: (10S,13S)-10-[(2S)-butan-2-yl]-13-(hydroxymethyl)-5-(2-methylbut-3-en-2-yl)-3,9,12-triazatricyclo[6.6.1.04,15]pentadeca-1,4,6,8(15)-tetraen-11-one
Structure
SMILES: C=CC(C)(C)C1=CC=C2N[C@@H]([C@@H](C)CC)C(O)=N[C@H](CO)CC3=CNC1=C32
InChI: InChI=1S/C22H31N3O2/c1-6-13(3)19-21(27)24-15(12-26)10-14-11-23-20-16(22(4,5)7-2)8-9-17(25-19)18(14)20/h7-9,11,13,15,19,23,25-26H,2,6,10,12H2,1,3-5H3,(H,24,27)/t13-,15-,19-/m0/s1
InChIKey: RNSOUHHDODDYEH-RFUYNDQBSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Marinactinospora | Nocardiopsaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
| Marinactinospora thermotolerans | Marinactinospora | Nocardiopsaceae | Streptosporangiales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 369.5090000000001
TPSA？: 80.63999999999999
MolLogP？: 4.331600000000003
Number of H-Donors: 4
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | DU-145 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | HeLa | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | MCF7 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | MDA-MB-231 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | NCI-H460 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | SMMC-7721 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Homo sapiens | SW1990 | IC50 | 50000.0 | nM | 10.1021/np200399t |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 18670.0 | nM | 10.1021/np200399t |
| Plasmodium falciparum | Plasmodium falciparum | IC50 | 20750.0 | nM | 10.1021/np200399t |