N-(5-acetyl-9-hex-2-enyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl)acetamide
| Internal ID | 2401dd69-d2fc-4d82-bc96-4ce4978cd434 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | N-(5-acetyl-9-hex-2-enyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31N3O3/c1-5-6-7-8-11-21(27)13(2)12-16-9-10-17-18(16)19(21)23-20(22-14(3)25)24(17)15(4)26/h7-8,13,16-17,27H,5-6,9-12H2,1-4H3,(H,22,23,25) |
| InChI Key | QDAPAVNNGPQYEF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31N3O3 |
| Molecular Weight | 373.50 g/mol |
| Exact Mass | 373.23654186 g/mol |
| Topological Polar Surface Area (TPSA) | 82.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of N-(5-acetyl-9-hex-2-enyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl)acetamide](https://plantaedb.com/storage/docs/compounds/2023/11/d93f4890-85a5-11ee-855d-e1aeedda8b27.jpg "2D Structure of N-(5-acetyl-9-hex-2-enyl-9-hydroxy-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,8(12)-dien-6-yl)acetamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9836 | 98.36% |
| Caco-2 | + | 0.5139 | 51.39% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6326 | 63.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8950 | 89.50% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6681 | 66.81% |
| P-glycoprotein inhibitior | - | 0.6297 | 62.97% |
| P-glycoprotein substrate | + | 0.6192 | 61.92% |
| CYP3A4 substrate | + | 0.6473 | 64.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.6897 | 68.97% |
| CYP2C9 inhibition | - | 0.6100 | 61.00% |
| CYP2C19 inhibition | - | 0.6139 | 61.39% |
| CYP2D6 inhibition | - | 0.8861 | 88.61% |
| CYP1A2 inhibition | - | 0.7975 | 79.75% |
| CYP2C8 inhibition | - | 0.5941 | 59.41% |
| CYP inhibitory promiscuity | - | 0.5580 | 55.80% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5303 | 53.03% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.9864 | 98.64% |
| Skin irritation | - | 0.7526 | 75.26% |
| Skin corrosion | - | 0.9017 | 90.17% |
| Ames mutagenesis | - | 0.6037 | 60.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6761 | 67.61% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5035 | 50.35% |
| skin sensitisation | - | 0.8312 | 83.12% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6649 | 66.49% |
| Acute Oral Toxicity (c) | III | 0.5495 | 54.95% |
| Estrogen receptor binding | - | 0.5493 | 54.93% |
| Androgen receptor binding | + | 0.6499 | 64.99% |
| Thyroid receptor binding | + | 0.5207 | 52.07% |
| Glucocorticoid receptor binding | + | 0.6378 | 63.78% |
| Aromatase binding | - | 0.5899 | 58.99% |
| PPAR gamma | + | 0.5876 | 58.76% |
| Honey bee toxicity | - | 0.9074 | 90.74% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9469 | 94.69% |
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 | 97.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.30% | 92.86% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 85.33% | 95.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.87% | 97.50% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.52% | 94.42% |
| CHEMBL4660 | P28907 | Lymphocyte differentiation antigen CD38 | 83.42% | 95.27% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.39% | 94.33% |
| CHEMBL4015 | P41597 | C-C chemokine receptor type 2 | 83.22% | 98.57% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.08% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.08% | 95.50% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.83% | 90.24% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.87% | 96.90% |
| CHEMBL5028 | O14672 | ADAM10 | 80.48% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.11% | 97.09% |
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 | 85233871 |
| LOTUS | LTS0216723 |
| wikiData | Q105218700 |