12,27-Diazapentacyclo[21.7.1.18,12.010,24.027,31]dotriacont-8-en-30-one
| Internal ID | 42aea73b-ffd1-4f8c-a0ae-08373f3fc147 |
| Taxonomy | Organoheterocyclic compounds > Quinolizidines |
| IUPAC Name | 12,27-diazapentacyclo[21.7.1.18,12.010,24.027,31]dotriacont-8-en-30-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50N2O/c33-29-17-20-32-19-16-26-25-21-24-13-9-6-7-11-15-28(29)30(32)27(26)14-10-5-3-1-2-4-8-12-18-31(22-24)23-25/h21,25-28,30H,1-20,22-23H2 |
| InChI Key | WTUWNHMLLRTMAH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50N2O |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.392314223 g/mol |
| Topological Polar Surface Area (TPSA) | 23.60 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12,27-Diazapentacyclo[21.7.1.18,12.010,24.027,31]dotriacont-8-en-30-one](https://plantaedb.com/storage/docs/compounds/2023/11/1227-diazapentacyclo217118120102402731dotriacont-8-en-30-one.jpg "2D Structure of 12,27-Diazapentacyclo[21.7.1.18,12.010,24.027,31]dotriacont-8-en-30-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.5964 | 59.64% |
| Blood Brain Barrier | + | 0.9129 | 91.29% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7736 | 77.36% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.8688 | 86.88% |
| P-glycoprotein inhibitior | - | 0.7162 | 71.62% |
| P-glycoprotein substrate | - | 0.7025 | 70.25% |
| CYP3A4 substrate | + | 0.6302 | 63.02% |
| CYP2C9 substrate | - | 0.8149 | 81.49% |
| CYP2D6 substrate | + | 0.4849 | 48.49% |
| CYP3A4 inhibition | - | 0.9057 | 90.57% |
| CYP2C9 inhibition | - | 0.7689 | 76.89% |
| CYP2C19 inhibition | - | 0.8136 | 81.36% |
| CYP2D6 inhibition | - | 0.8654 | 86.54% |
| CYP1A2 inhibition | - | 0.6391 | 63.91% |
| CYP2C8 inhibition | - | 0.6420 | 64.20% |
| CYP inhibitory promiscuity | - | 0.7182 | 71.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5593 | 55.93% |
| Eye corrosion | - | 0.9312 | 93.12% |
| Eye irritation | - | 0.7975 | 79.75% |
| Skin irritation | - | 0.6343 | 63.43% |
| Skin corrosion | - | 0.8367 | 83.67% |
| Ames mutagenesis | - | 0.5470 | 54.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7874 | 78.74% |
| Micronuclear | - | 0.5800 | 58.00% |
| Hepatotoxicity | + | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8080 | 80.80% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5597 | 55.97% |
| Acute Oral Toxicity (c) | III | 0.6006 | 60.06% |
| Estrogen receptor binding | - | 0.5407 | 54.07% |
| Androgen receptor binding | + | 0.5880 | 58.80% |
| Thyroid receptor binding | - | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | - | 0.6004 | 60.04% |
| Aromatase binding | - | 0.7107 | 71.07% |
| PPAR gamma | - | 0.5316 | 53.16% |
| Honey bee toxicity | - | 0.7643 | 76.43% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.8492 | 84.92% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.24% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.88% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 95.81% | 94.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.33% | 97.25% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.94% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.48% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.83% | 95.56% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 87.20% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.42% | 97.09% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 85.38% | 99.29% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.20% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.47% | 96.09% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.78% | 96.25% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.10% | 93.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.70% | 93.04% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.22% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73798212 |
| LOTUS | LTS0034012 |
| wikiData | Q105312810 |