19-s-methylgeldanamycin
AlkaPlorer ID: AK019277
Synonym: None
IUPAC Name: [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13-hydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-21-methylsulfanyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl] carbamate
Structure
SMILES: COC1=C2C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@H](OC(=N)O)[C@@H](OC)/C=C\C=C(/C)C(O)=NC(=C(SC)C1=O)C2=O
InChI: InChI=1S/C30H42N2O9S/c1-15-12-19-24(34)22(28(42-8)25(35)27(19)40-7)32-29(36)16(2)10-9-11-20(38-5)26(41-30(31)37)18(4)14-17(3)23(33)21(13-15)39-6/h9-11,14-15,17,20-21,23,26,33H,12-13H2,1-8H3,(H2,31,37)(H,32,36)/b11-9-,16-10+,18-14+/t15-,17+,20+,21+,23-,26+/m1/s1
InChIKey: XGLOPHLGVPTCBN-WUNXPXPTSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces hygroscopicus | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 606.7380000000002
TPSA？: 167.96
MolLogP？: 4.353470000000002
Number of H-Donors: 4
Number of H-Acceptors: 10
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | CWR22R | IC50 | 3700.0 | nM | 10.1021/acs.jnatprod.1c00297 |
| Homo sapiens | LNCaP C4-2B | IC50 | 3600.0 | nM | 10.1021/acs.jnatprod.1c00297 |
| Homo sapiens | MDA-MB-231 | IC50 | 5200.0 | nM | 10.1021/acs.jnatprod.1c00297 |
| Homo sapiens | MGC-803 | IC50 | 7900.0 | nM | 10.1021/acs.jnatprod.1c00297 |
| Homo sapiens | NCI-H446 | IC50 | 3900.0 | nM | 10.1021/acs.jnatprod.1c00297 |