(1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene
| Internal ID | ce419eb6-b3c3-4b0a-8d23-a75365eb674f |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | (1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene |
| SMILES (Canonical) | CCC12CCCN3C1C4C5=CC=CC=C5NC4(CC2)CC3 |
| SMILES (Isomeric) | CC[C@]12CCCN3[C@H]1[C@@H]4C5=CC=CC=C5N[C@@]4(CC2)CC3 |
| InChI | InChI=1S/C19H26N2/c1-2-18-8-5-12-21-13-11-19(10-9-18)16(17(18)21)14-6-3-4-7-15(14)20-19/h3-4,6-7,16-17,20H,2,5,8-13H2,1H3/t16-,17-,18+,19-/m0/s1 |
| InChI Key | NEDKGJGWOHMJIS-OKYOBFRVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26N2 |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.209598838 g/mol |
| Topological Polar Surface Area (TPSA) | 15.30 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1s9s10s15r-15-ethyl-211-diazapentacyclo96201903801015nonadeca-357-triene.jpg "2D Structure of (1S,9S,10S,15R)-15-ethyl-2,11-diazapentacyclo[9.6.2.01,9.03,8.010,15]nonadeca-3,5,7-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9952 | 99.52% |
| Caco-2 | + | 0.9236 | 92.36% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.7850 | 78.50% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.8891 | 88.91% |
| OATP1B3 inhibitior | + | 0.9477 | 94.77% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6414 | 64.14% |
| P-glycoprotein inhibitior | - | 0.9390 | 93.90% |
| P-glycoprotein substrate | + | 0.5269 | 52.69% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 0.7613 | 76.13% |
| CYP2D6 substrate | + | 0.6528 | 65.28% |
| CYP3A4 inhibition | - | 0.7134 | 71.34% |
| CYP2C9 inhibition | - | 0.9142 | 91.42% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | + | 0.7775 | 77.75% |
| CYP1A2 inhibition | - | 0.7640 | 76.40% |
| CYP2C8 inhibition | - | 0.7784 | 77.84% |
| CYP inhibitory promiscuity | - | 0.7132 | 71.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7460 | 74.60% |
| Eye corrosion | - | 0.9790 | 97.90% |
| Eye irritation | - | 0.9953 | 99.53% |
| Skin irritation | - | 0.7179 | 71.79% |
| Skin corrosion | - | 0.8608 | 86.08% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8656 | 86.56% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.5862 | 58.62% |
| skin sensitisation | - | 0.8313 | 83.13% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6085 | 60.85% |
| Acute Oral Toxicity (c) | III | 0.4995 | 49.95% |
| Estrogen receptor binding | + | 0.7116 | 71.16% |
| Androgen receptor binding | + | 0.6709 | 67.09% |
| Thyroid receptor binding | + | 0.6323 | 63.23% |
| Glucocorticoid receptor binding | - | 0.6937 | 69.37% |
| Aromatase binding | + | 0.6302 | 63.02% |
| PPAR gamma | - | 0.5393 | 53.93% |
| Honey bee toxicity | - | 0.8654 | 86.54% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9081 | 90.81% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.68% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.92% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.42% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 90.41% | 93.99% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 90.38% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.24% | 95.51% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.60% | 90.24% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.49% | 86.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.98% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.53% | 96.06% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 82.09% | 92.12% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.94% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.34% | 98.59% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.88% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.59% | 97.50% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 80.01% | 92.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162904100 |
| LOTUS | LTS0124496 |
| wikiData | Q105177833 |