(1R,9R,10S)-6-amino-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-ol
| Internal ID | d210147b-8378-49ca-a089-17560399036b |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1R,9R,10S)-6-amino-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-ol |
| SMILES (Canonical) | CCCCC1(C(CC2CCC3=C2C1=NC(=N3)N)C)O |
| SMILES (Isomeric) | CCCC[C@]1([C@H](C[C@H]2CCC3=C2C1=NC(=N3)N)C)O |
| InChI | InChI=1S/C15H23N3O/c1-3-4-7-15(19)9(2)8-10-5-6-11-12(10)13(15)18-14(16)17-11/h9-10,19H,3-8H2,1-2H3,(H2,16,17,18)/t9-,10+,15+/m0/s1 |
| InChI Key | ODIYSPYVMYETKA-FEUHOPSXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H23N3O |
| Molecular Weight | 261.36 g/mol |
| Exact Mass | 261.184112366 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10S)-6-amino-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1r9r10s-6-amino-9-butyl-10-methyl-57-diazatricyclo6310412dodeca-41257-trien-9-ol.jpg "2D Structure of (1R,9R,10S)-6-amino-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6862 | 68.62% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.3947 | 39.47% |
| OATP2B1 inhibitior | - | 0.8495 | 84.95% |
| OATP1B1 inhibitior | + | 0.9449 | 94.49% |
| OATP1B3 inhibitior | + | 0.9437 | 94.37% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8381 | 83.81% |
| P-glycoprotein inhibitior | - | 0.9124 | 91.24% |
| P-glycoprotein substrate | + | 0.6469 | 64.69% |
| CYP3A4 substrate | + | 0.5283 | 52.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8429 | 84.29% |
| CYP3A4 inhibition | - | 0.8407 | 84.07% |
| CYP2C9 inhibition | - | 0.7795 | 77.95% |
| CYP2C19 inhibition | - | 0.6486 | 64.86% |
| CYP2D6 inhibition | - | 0.8311 | 83.11% |
| CYP1A2 inhibition | - | 0.7029 | 70.29% |
| CYP2C8 inhibition | - | 0.5971 | 59.71% |
| CYP inhibitory promiscuity | - | 0.5569 | 55.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5604 | 56.04% |
| Eye corrosion | - | 0.9843 | 98.43% |
| Eye irritation | - | 0.8698 | 86.98% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9022 | 90.22% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6798 | 67.98% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5449 | 54.49% |
| skin sensitisation | - | 0.8179 | 81.79% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.5529 | 55.29% |
| Acute Oral Toxicity (c) | III | 0.5147 | 51.47% |
| Estrogen receptor binding | - | 0.5441 | 54.41% |
| Androgen receptor binding | - | 0.5430 | 54.30% |
| Thyroid receptor binding | + | 0.6491 | 64.91% |
| Glucocorticoid receptor binding | + | 0.7012 | 70.12% |
| Aromatase binding | - | 0.6440 | 64.40% |
| PPAR gamma | + | 0.5236 | 52.36% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7115 | 71.15% |
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 | 97.20% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.59% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.07% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.51% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.81% | 89.63% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 88.92% | 93.81% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 87.15% | 95.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.50% | 95.50% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.62% | 91.11% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.46% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.55% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.07% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.09% | 92.86% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.84% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.73% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.61% | 92.94% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.17% | 98.46% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.56% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.47% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11369011 |
| LOTUS | LTS0018495 |
| wikiData | Q105189868 |