Roccanin
| Internal ID | eb8b8d86-c4ab-4538-806e-8bbdc97de6a9 |
| Taxonomy | Organic acids and derivatives > Peptidomimetics > Hybrid peptides |
| IUPAC Name | 4,14-diphenyl-1,5,11,15-tetrazatricyclo[15.3.0.07,11]icosane-2,6,12,16-tetrone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H32N4O4/c33-25-17-21(19-9-3-1-4-10-19)29-27(35)23-13-7-16-32(23)26(34)18-22(20-11-5-2-6-12-20)30-28(36)24-14-8-15-31(24)25/h1-6,9-12,21-24H,7-8,13-18H2,(H,29,35)(H,30,36) |
| InChI Key | PDLPVRYEPINIBU-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H32N4O4 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24235551 g/mol |
| Topological Polar Surface Area (TPSA) | 98.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.48 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9668 | 96.68% |
| Caco-2 | - | 0.7567 | 75.67% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7813 | 78.13% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9473 | 94.73% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6059 | 60.59% |
| BSEP inhibitior | + | 0.9500 | 95.00% |
| P-glycoprotein inhibitior | + | 0.8156 | 81.56% |
| P-glycoprotein substrate | - | 0.7815 | 78.15% |
| CYP3A4 substrate | - | 0.5585 | 55.85% |
| CYP2C9 substrate | - | 0.7825 | 78.25% |
| CYP2D6 substrate | - | 0.7247 | 72.47% |
| CYP3A4 inhibition | - | 0.8848 | 88.48% |
| CYP2C9 inhibition | - | 0.5749 | 57.49% |
| CYP2C19 inhibition | - | 0.6274 | 62.74% |
| CYP2D6 inhibition | - | 0.8334 | 83.34% |
| CYP1A2 inhibition | - | 0.8775 | 87.75% |
| CYP2C8 inhibition | - | 0.8654 | 86.54% |
| CYP inhibitory promiscuity | - | 0.7366 | 73.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6716 | 67.16% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9741 | 97.41% |
| Skin irritation | - | 0.8200 | 82.00% |
| Skin corrosion | - | 0.9552 | 95.52% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6648 | 66.48% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9248 | 92.48% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7532 | 75.32% |
| Acute Oral Toxicity (c) | III | 0.6295 | 62.95% |
| Estrogen receptor binding | + | 0.5419 | 54.19% |
| Androgen receptor binding | + | 0.7561 | 75.61% |
| Thyroid receptor binding | - | 0.5901 | 59.01% |
| Glucocorticoid receptor binding | - | 0.6207 | 62.07% |
| Aromatase binding | - | 0.6903 | 69.03% |
| PPAR gamma | + | 0.5455 | 54.55% |
| Honey bee toxicity | - | 0.9393 | 93.93% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.7537 | 75.37% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.69% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.24% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.87% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 90.72% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.99% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.34% | 96.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.92% | 93.03% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.77% | 97.05% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.15% | 92.97% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.06% | 86.33% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.61% | 95.51% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.23% | 90.71% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.18% | 95.88% |
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 | 12315006 |
| LOTUS | LTS0242610 |
| wikiData | Q75067507 |