Ansamitocin-P-2
AlkaPlorer ID: AK035608
Synonym: None
IUPAC Name: [(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] propanoate
Structure
SMILES: CCC(=O)O[C@H]1CC(=O)N(C)C2=CC(=CC(OC)=C2Cl)C/C(C)=C/C=C/[C@@H](OC)[C@@]2(O)C[C@H](OC(O)=N2)[C@@H](C)[C@@H]2O[C@@]12C
InChI: InChI=1S/C31H41ClN2O9/c1-8-26(36)42-24-15-25(35)34(5)20-13-19(14-21(39-6)27(20)32)12-17(2)10-9-11-23(40-7)31(38)16-22(41-29(37)33-31)18(3)28-30(24,4)43-28/h9-11,13-14,18,22-24,28,38H,8,12,15-16H2,1-7H3,(H,33,37)/b11-9+,17-10+/t18-,22+,23-,24+,28+,30+,31+/m1/s1
InChIKey: DGBBXVWXOHSLTG-UMDRASRXSA-N
Reference
Ansamitocin, a group of novel maytansinoid antibiotics with antitumour properties from Nocardia
PubChem CID: 6443033
CAS: 57103-70-5
LOTUS: LTS0053044
{NPAtlas: NPA014911
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Nocardia sp. | Nocardia | Nocardiaceae | Mycobacteriales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 621.1270000000002
TPSA？: 139.65
MolLogP？: 4.282000000000003
Number of H-Donors: 2
Number of H-Acceptors: 9
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | KB | ED50 | 0.00021 | ug ml-1 | 10.1021/jm00199a006 |
| Homo sapiens | Tubulin | Inhibition | nan | % | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -3.5 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -2.0 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -1.0 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -0.9 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -0.8 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -0.5 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | -0.3 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | 1.3 | g | 10.1021/jm00199a006 |
| Mus musculus | Mus musculus | Activity | nan | None | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 80.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 110.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 129.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 131.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 140.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 153.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 163.0 | % | 10.1021/jm00199a006 |
| Mus musculus | P388 | T/C | 198.0 | % | 10.1021/jm00199a006 |
| None | NON-PROTEIN TARGET | Activity | 1.0 | nM | 10.1021/jm00199a006 |