Geldanamycin; 17-Demethoxy, 17-amino
AlkaPlorer ID: AK005766
Synonym: 17-Amino-17-demethoxygeldanamycin
IUPAC Name: (19-amino-13-hydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3,20,22-trioxo-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaen-9-yl) carbamate
Structure
SMILES: COC1C=CC=C(C)C(=O)NC2=CC(=O)C(N)=C(CC(C)CC(OC)C(O)C(C)C=C(C)C1OC(N)=O)C2=O
InChI: InChI=1S/C28H39N3O8/c1-14-10-18-23(29)20(32)13-19(25(18)34)31-27(35)15(2)8-7-9-21(37-5)26(39-28(30)36)17(4)12-16(3)24(33)22(11-14)38-6/h7-9,12-14,16,21-22,24,26,33H,10-11,29H2,1-6H3,(H2,30,36)(H,31,35)
InChIKey: XYFFWTYOFPSZRM-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces sp. M56 | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 545.6330000000003
TPSA？: 180.27
MolLogP？: 1.7207000000000012
Number of H-Donors: 4
Number of H-Acceptors: 9
RingCount: 2
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Ataxin-2 | Potency | 16.8 | nM | None |
| Homo sapiens | Geminin | Potency | 231.1 | nM | None |
| Homo sapiens | Glycoprotein hormones alpha chain | Potency | 501.2 | nM | None |
| Homo sapiens | HEK293 | Potency | 446.7 | nM | None |
| Homo sapiens | HepG2 | Potency | 35481.3 | nM | None |
| Homo sapiens | Isocitrate dehydrogenase [NADP] cytoplasmic | Potency | 145.8 | nM | None |
| Homo sapiens | Parathyroid hormone receptor | Potency | 766.7 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 163.6 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 183.6 | nM | None |
| None | Unchecked | Potency | 41.1 | nM | None |
| None | Unchecked | Potency | 199.5 | nM | None |
| None | Unchecked | Potency | 281.8 | nM | None |
| None | Unchecked | Potency | 7307.8 | nM | None |
| None | Unchecked | Potency | 8912.5 | nM | None |
| None | Unchecked | Potency | 10000.0 | nM | None |
| None | Unchecked | Potency | 28183.8 | nM | None |