(1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine
| Internal ID | 50c59160-3799-415d-b4f7-5eeabba7bef7 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine |
| SMILES (Canonical) | CCC=CC1=C2C3C(CCC3N=C(N2)N)CC1C |
| SMILES (Isomeric) | CC/C=C/C1=C2[C@@H]3[C@@H](CC[C@@H]3N=C(N2)N)C[C@@H]1C |
| InChI | InChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h4-5,9-10,12-13H,3,6-8H2,1-2H3,(H3,16,17,18)/b5-4+/t9-,10-,12-,13+/m0/s1 |
| InChI Key | YSZQKSLEUOCOPD-GWZQUTHXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H23N3 |
| Molecular Weight | 245.36 g/mol |
| Exact Mass | 245.189197746 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/1s4s10s12r-9-e-but-1-enyl-10-methyl-57-diazatricyclo6310412dodeca-58-dien-6-amine.jpg "2D Structure of (1S,4S,10S,12R)-9-[(E)-but-1-enyl]-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8-dien-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | + | 0.8404 | 84.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.4408 | 44.08% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.8631 | 86.31% |
| P-glycoprotein inhibitior | - | 0.9399 | 93.99% |
| P-glycoprotein substrate | + | 0.5215 | 52.15% |
| CYP3A4 substrate | + | 0.5109 | 51.09% |
| CYP2C9 substrate | + | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8056 | 80.56% |
| CYP3A4 inhibition | - | 0.8698 | 86.98% |
| CYP2C9 inhibition | - | 0.7085 | 70.85% |
| CYP2C19 inhibition | - | 0.6924 | 69.24% |
| CYP2D6 inhibition | - | 0.7226 | 72.26% |
| CYP1A2 inhibition | - | 0.6394 | 63.94% |
| CYP2C8 inhibition | + | 0.4579 | 45.79% |
| CYP inhibitory promiscuity | + | 0.6448 | 64.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5718 | 57.18% |
| Eye corrosion | - | 0.9697 | 96.97% |
| Eye irritation | - | 0.9994 | 99.94% |
| Skin irritation | - | 0.7379 | 73.79% |
| Skin corrosion | - | 0.8590 | 85.90% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8310 | 83.10% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.5537 | 55.37% |
| skin sensitisation | - | 0.7749 | 77.49% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6965 | 69.65% |
| Acute Oral Toxicity (c) | III | 0.5308 | 53.08% |
| Estrogen receptor binding | + | 0.5589 | 55.89% |
| Androgen receptor binding | + | 0.6079 | 60.79% |
| Thyroid receptor binding | + | 0.6488 | 64.88% |
| Glucocorticoid receptor binding | + | 0.6229 | 62.29% |
| Aromatase binding | - | 0.5550 | 55.50% |
| PPAR gamma | - | 0.5818 | 58.18% |
| Honey bee toxicity | - | 0.8625 | 86.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9531 | 95.31% |
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 | 96.81% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.52% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.26% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.92% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.79% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.98% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.08% | 91.11% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 83.95% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.98% | 96.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.73% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.53% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.05% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.77% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 45100977 |
| LOTUS | LTS0100998 |
| wikiData | Q105361207 |