Psychrophilin I
| Internal ID | 943191b7-febe-4bf7-a5d0-d9e03c089698 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles > 3-alkylindoles |
| IUPAC Name | (11S,14S)-14-amino-11-propan-2-yl-1,9,12-triazatetracyclo[14.6.1.03,8.017,22]tricosa-3,5,7,16(23),17,19,21-heptaene-2,10,13-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H24N4O3/c1-13(2)20-22(29)25-18-9-5-3-8-16(18)23(30)27-12-14(11-17(24)21(28)26-20)15-7-4-6-10-19(15)27/h3-10,12-13,17,20H,11,24H2,1-2H3,(H,25,29)(H,26,28)/t17-,20-/m0/s1 |
| InChI Key | XTXKIFWLWZTQLN-PXNSSMCTSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H24N4O3 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18484064 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.29 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | - | 0.5533 | 55.33% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5383 | 53.83% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9199 | 91.99% |
| OATP1B3 inhibitior | + | 0.9419 | 94.19% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8817 | 88.17% |
| BSEP inhibitior | + | 0.9504 | 95.04% |
| P-glycoprotein inhibitior | - | 0.4763 | 47.63% |
| P-glycoprotein substrate | + | 0.6881 | 68.81% |
| CYP3A4 substrate | + | 0.6307 | 63.07% |
| CYP2C9 substrate | + | 0.6124 | 61.24% |
| CYP2D6 substrate | - | 0.8426 | 84.26% |
| CYP3A4 inhibition | + | 0.5183 | 51.83% |
| CYP2C9 inhibition | - | 0.7046 | 70.46% |
| CYP2C19 inhibition | - | 0.5841 | 58.41% |
| CYP2D6 inhibition | - | 0.8343 | 83.43% |
| CYP1A2 inhibition | - | 0.6102 | 61.02% |
| CYP2C8 inhibition | - | 0.7940 | 79.40% |
| CYP inhibitory promiscuity | - | 0.5106 | 51.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.5206 | 52.06% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9940 | 99.40% |
| Skin irritation | - | 0.8229 | 82.29% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8235 | 82.35% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7178 | 71.78% |
| skin sensitisation | - | 0.9145 | 91.45% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5999 | 59.99% |
| Acute Oral Toxicity (c) | III | 0.6742 | 67.42% |
| Estrogen receptor binding | + | 0.5485 | 54.85% |
| Androgen receptor binding | + | 0.5374 | 53.74% |
| Thyroid receptor binding | - | 0.5771 | 57.71% |
| Glucocorticoid receptor binding | + | 0.8242 | 82.42% |
| Aromatase binding | - | 0.5164 | 51.64% |
| PPAR gamma | + | 0.6716 | 67.16% |
| Honey bee toxicity | - | 0.8205 | 82.05% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8311 | 83.11% |
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 | 98.49% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.06% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.20% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.91% | 94.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.11% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.84% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.66% | 97.09% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 92.68% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.83% | 90.08% |
| CHEMBL3384 | Q16512 | Protein kinase N1 | 90.71% | 80.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.69% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.87% | 99.23% |
| CHEMBL1899 | P46098 | Serotonin 3a (5-HT3a) receptor | 89.72% | 100.00% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 88.83% | 89.92% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.92% | 96.47% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.56% | 93.03% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.15% | 98.75% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.99% | 95.83% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.68% | 92.97% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.62% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 81.18% | 96.31% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 81.14% | 97.64% |
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 | 132516462 |
| LOTUS | LTS0060225 |
| wikiData | Q105341993 |