9-deoxy-PF1233 A
| Internal ID | ae40071b-7d07-4c25-b751-3c546fa7f924 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | [(1R,4S,7S,9S)-4-benzyl-1-(2-methylbut-3-en-2-yl)-3,6-dioxo-5-oxa-2,16-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H28N2O5/c1-5-25(3,4)27-26(34-17(2)30,19-13-9-10-14-20(19)28-27)16-21-24(32)33-22(23(31)29(21)27)15-18-11-7-6-8-12-18/h5-14,21-22,28H,1,15-16H2,2-4H3/t21-,22-,26-,27+/m0/s1 |
| InChI Key | ORUUOHWWRMGNJL-RGXZNCPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H28N2O5 |
| Molecular Weight | 460.50 g/mol |
| Exact Mass | 460.19982200 g/mol |
| Topological Polar Surface Area (TPSA) | 84.90 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8961 | 89.61% |
| Caco-2 | - | 0.6042 | 60.42% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4511 | 45.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.9279 | 92.79% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8316 | 83.16% |
| BSEP inhibitior | + | 0.9337 | 93.37% |
| P-glycoprotein inhibitior | + | 0.8477 | 84.77% |
| P-glycoprotein substrate | + | 0.5101 | 51.01% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 0.8114 | 81.14% |
| CYP2D6 substrate | - | 0.8501 | 85.01% |
| CYP3A4 inhibition | + | 0.6144 | 61.44% |
| CYP2C9 inhibition | - | 0.5426 | 54.26% |
| CYP2C19 inhibition | + | 0.5523 | 55.23% |
| CYP2D6 inhibition | - | 0.8953 | 89.53% |
| CYP1A2 inhibition | - | 0.6473 | 64.73% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.8001 | 80.01% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.4810 | 48.10% |
| Eye corrosion | - | 0.9878 | 98.78% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.8024 | 80.24% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8105 | 81.05% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6478 | 64.78% |
| skin sensitisation | - | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.5351 | 53.51% |
| Acute Oral Toxicity (c) | III | 0.5864 | 58.64% |
| Estrogen receptor binding | + | 0.6993 | 69.93% |
| Androgen receptor binding | + | 0.7851 | 78.51% |
| Thyroid receptor binding | + | 0.6218 | 62.18% |
| Glucocorticoid receptor binding | + | 0.7381 | 73.81% |
| Aromatase binding | - | 0.4884 | 48.84% |
| PPAR gamma | + | 0.6567 | 65.67% |
| Honey bee toxicity | - | 0.7753 | 77.53% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.57% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.00% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.94% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.45% | 91.11% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.28% | 94.62% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.68% | 93.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.98% | 97.25% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.81% | 97.64% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.37% | 95.89% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.25% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 83.05% | 97.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.88% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.97% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.11% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.49% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.37% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
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.
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| There are no matching plants. |
| PubChem | 139589764 |
| LOTUS | LTS0265552 |
| wikiData | Q103813564 |