Dihydro-FK-506
| Internal ID | ce2bbde8-7940-4957-957e-01ba55eb9795 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolide lactams |
| IUPAC Name | (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone |
| SMILES (Canonical) | CCCC1C=C(CC(CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC1=O)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC)C)C |
| SMILES (Isomeric) | CCC[C@@H]1/C=C(/C[C@@H](C[C@@H]([C@@H]2[C@H](C[C@H]([C@@](O2)(C(=O)C(=O)N3CCCC[C@H]3C(=O)O[C@@H]([C@@H]([C@H](CC1=O)O)C)/C(=C/[C@@H]4CC[C@H]([C@@H](C4)OC)O)/C)O)C)OC)OC)C)\C |
| InChI | InChI=1S/C44H71NO12/c1-10-13-31-19-25(2)18-26(3)20-37(54-8)40-38(55-9)22-28(5)44(52,57-40)41(49)42(50)45-17-12-11-14-32(45)43(51)56-39(29(6)34(47)24-35(31)48)27(4)21-30-15-16-33(46)36(23-30)53-7/h19,21,26,28-34,36-40,46-47,52H,10-18,20,22-24H2,1-9H3/b25-19+,27-21+/t26-,28+,29+,30-,31+,32-,33+,34-,36+,37-,38-,39+,40+,44+/m0/s1 |
| InChI Key | RQYGKZGKXDOUEO-LFZNUXCKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C44H71NO12 |
| Molecular Weight | 806.00 g/mol |
| Exact Mass | 805.49762670 g/mol |
| Topological Polar Surface Area (TPSA) | 178.00 Ų |
| XlogP | 3.10 |
| Tsukubamycin B |
| Dihydro-fk-506, (-)- |
| UNII-0SDH06DWVW |
| 0SDH06DWVW |
| 104987-30-6 |
| Dihydro FK-506 |
| (1R,9S,12S,13R,14S,17R,18E,21S,23S,24R,25S,27R)-1,14-dihydroxy-12-[(E)-1-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]prop-1-en-2-yl]-23,25-dimethoxy-13,19,21,27-tetramethyl-17-propyl-11,28-dioxa-4-azatricyclo[22.3.1.04,9]octacos-18-ene-2,3,10,16-tetrone |
| CHEMBL347139 |
| Q27237196 |
| TACROLIMUS MONOHYDRATE IMPURITY E [EP IMPURITY] |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 99.87% | 97.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.25% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.87% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.44% | 97.25% |
| CHEMBL2052031 | Q13451 | Peptidyl-prolyl cis-trans isomerase FKBP5 | 92.37% | 88.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.20% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.63% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.88% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.08% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.54% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.24% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.40% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.74% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.61% | 96.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.97% | 93.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.47% | 96.43% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.96% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.95% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.25% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.07% | 94.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.01% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.74% | 93.67% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.57% | 91.49% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.27% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.20% | 95.50% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 81.41% | 93.65% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 81.15% | 91.03% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.67% | 91.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.65% | 96.90% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.54% | 97.28% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.50% | 91.19% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.27% | 97.21% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 80.18% | 98.99% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 80.02% | 98.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Carthamus tinctorius |
| PubChem | 13819087 |
| LOTUS | LTS0094739 |
| wikiData | Q105386900 |