N-prenyl-cyclo-L-tryptophyl-L-proline
| Internal ID | 6d16100f-3c08-4ad4-b38a-5a35dc097e52 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives |
| IUPAC Name | (3S,8aS)-3-[[1-(3-methylbut-2-enyl)indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione |
| SMILES (Canonical) | CC(=CCN1C=C(C2=CC=CC=C21)CC3C(=O)N4CCCC4C(=O)N3)C |
| SMILES (Isomeric) | CC(=CCN1C=C(C2=CC=CC=C21)C[C@H]3C(=O)N4CCC[C@H]4C(=O)N3)C |
| InChI | InChI=1S/C21H25N3O2/c1-14(2)9-11-23-13-15(16-6-3-4-7-18(16)23)12-17-21(26)24-10-5-8-19(24)20(25)22-17/h3-4,6-7,9,13,17,19H,5,8,10-12H2,1-2H3,(H,22,25)/t17-,19-/m0/s1 |
| InChI Key | UHDXIZKDEGWFRD-HKUYNNGSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H25N3O2 |
| Molecular Weight | 351.40 g/mol |
| Exact Mass | 351.19467705 g/mol |
| Topological Polar Surface Area (TPSA) | 54.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.64 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.6004 | 60.04% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7090 | 70.90% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8809 | 88.09% |
| OATP1B3 inhibitior | + | 0.9344 | 93.44% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.5322 | 53.22% |
| BSEP inhibitior | + | 0.9630 | 96.30% |
| P-glycoprotein inhibitior | - | 0.4615 | 46.15% |
| P-glycoprotein substrate | + | 0.6596 | 65.96% |
| CYP3A4 substrate | + | 0.6237 | 62.37% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8381 | 83.81% |
| CYP3A4 inhibition | + | 0.5863 | 58.63% |
| CYP2C9 inhibition | + | 0.6386 | 63.86% |
| CYP2C19 inhibition | + | 0.5981 | 59.81% |
| CYP2D6 inhibition | - | 0.8682 | 86.82% |
| CYP1A2 inhibition | - | 0.6152 | 61.52% |
| CYP2C8 inhibition | - | 0.7401 | 74.01% |
| CYP inhibitory promiscuity | + | 0.8077 | 80.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6753 | 67.53% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9951 | 99.51% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9291 | 92.91% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8926 | 89.26% |
| Micronuclear | + | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8894 | 88.94% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6123 | 61.23% |
| Estrogen receptor binding | + | 0.6625 | 66.25% |
| Androgen receptor binding | + | 0.5295 | 52.95% |
| Thyroid receptor binding | + | 0.5221 | 52.21% |
| Glucocorticoid receptor binding | + | 0.7205 | 72.05% |
| Aromatase binding | + | 0.6545 | 65.45% |
| PPAR gamma | + | 0.6273 | 62.73% |
| Honey bee toxicity | - | 0.9107 | 91.07% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9452 | 94.52% |
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 |
|---|---|---|---|---|
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 98.52% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.43% | 98.95% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 97.91% | 92.97% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.71% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.00% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.85% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.19% | 97.25% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.77% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.64% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.04% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.40% | 93.99% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 90.31% | 97.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.61% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 86.72% | 97.64% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 85.91% | 88.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.44% | 99.23% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.01% | 82.38% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 82.90% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.86% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.93% | 95.83% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.76% | 98.59% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.03% | 94.73% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 81.00% | 96.39% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.97% | 86.33% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.75% | 93.03% |
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 | 102011067 |
| LOTUS | LTS0044210 |
| wikiData | Q77570342 |