Calcimycin
AlkaPlorer ID: AK013243
Synonym: 'MLS001056783', 'SMR000326983', 'Calcimycin A23187', 'MLSMR', 'Calcimycin', 'A23187'
IUPAC Name: 5-(methylamino)-2-[[(2S,3R,5R,8S,9S)-3,5,9-trimethyl-2-[1-oxo-1-(1H-pyrrol-2-yl)propan-2-yl]-1,7-dioxaspiro[5.5]undecan-8-yl]methyl]-1,3-benzoxazole-4-carboxylic acid
Structure
SMILES: CNC1=CC=C2OC(C[C@@H]3OC4(CC[C@@H]3C)O[C@H](C(C)C(=O)C3=CC=CN3)[C@H](C)C[C@H]4C)=NC2=C1C(=O)O
InChI: InChI=1S/C29H37N3O6/c1-15-10-11-29(17(3)13-16(2)27(38-29)18(4)26(33)20-7-6-12-31-20)37-22(15)14-23-32-25-21(36-23)9-8-19(30-5)24(25)28(34)35/h6-9,12,15-18,22,27,30-31H,10-11,13-14H2,1-5H3,(H,34,35)/t15-,16+,17+,18?,22-,27-,29?/m0/s1
InChIKey: HIYAVKIYRIFSCZ-CVXKHCKVSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Streptomyces chartreusis | Streptomyces | Streptomycetaceae | Kitasatosporales | Actinomycetes | Actinomycetota | None | Bacteria |
Properties Information
Molecule Weight: 523.6300000000003
TPSA？: 126.68000000000002
MolLogP？: 5.529800000000005
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Equus caballus | Ferritin light chain | Potency | 50118.7 | nM | None |
| Homo sapiens | 78 kDa glucose-regulated protein | Potency | 2238.7 | nM | None |
| Homo sapiens | Aldehyde dehydrogenase 1A1 | Potency | 28183.8 | nM | None |
| Homo sapiens | Arachidonate 15-lipoxygenase, type II | Potency | 6309.6 | nM | None |
| Homo sapiens | Beta-glucocerebrosidase | Potency | 2238.7 | nM | None |
| Homo sapiens | Histone acetyltransferase GCN5 | Potency | 39810.7 | nM | None |
| Homo sapiens | Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 | Potency | 17782.8 | nM | None |
| Homo sapiens | Microtubule-associated protein tau | Potency | 11220.2 | nM | None |
| Homo sapiens | Tyrosyl-DNA phosphodiesterase 1 | Potency | 8912.5 | nM | None |
| Homo sapiens | Vitamin D receptor | Potency | 35481.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 1778.3 | nM | None |
| Mus musculus | Nuclear receptor ROR-gamma | Potency | 630957.3 | nM | None |
| None | Unchecked | Potency | 1995.3 | nM | None |
| None | Unchecked | Potency | 3981.1 | nM | None |
| None | Unchecked | Potency | 5623.4 | nM | None |