12-Oxa-2,21-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosan-16-ol
| Internal ID | 8f368338-b59c-4ef7-86a4-aeccb58b5bf6 |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | 12-oxa-2,21-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosan-16-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32N2O2/c23-15-9-13-6-7-17-21-8-2-4-12-3-1-5-16(19(12)21)20-22(17)18(13)14(10-15)11-24-20/h12-20,23H,1-11H2 |
| InChI Key | QGSCHHAXALLULW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32N2O2 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.246378268 g/mol |
| Topological Polar Surface Area (TPSA) | 35.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.41 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12-Oxa-2,21-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosan-16-ol](https://plantaedb.com/storage/docs/compounds/2023/11/12-oxa-221-diazahexacyclo1262126011210182201023tricosan-16-ol.jpg "2D Structure of 12-Oxa-2,21-diazahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosan-16-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.5654 | 56.54% |
| Blood Brain Barrier | + | 0.8879 | 88.79% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4917 | 49.17% |
| OATP2B1 inhibitior | - | 0.8590 | 85.90% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6852 | 68.52% |
| P-glycoprotein inhibitior | - | 0.9177 | 91.77% |
| P-glycoprotein substrate | - | 0.6530 | 65.30% |
| CYP3A4 substrate | + | 0.5718 | 57.18% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.6670 | 66.70% |
| CYP3A4 inhibition | - | 0.9864 | 98.64% |
| CYP2C9 inhibition | - | 0.8902 | 89.02% |
| CYP2C19 inhibition | - | 0.7881 | 78.81% |
| CYP2D6 inhibition | - | 0.9441 | 94.41% |
| CYP1A2 inhibition | - | 0.7580 | 75.80% |
| CYP2C8 inhibition | - | 0.7851 | 78.51% |
| CYP inhibitory promiscuity | - | 0.9479 | 94.79% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9627 | 96.27% |
| Eye irritation | - | 0.6630 | 66.30% |
| Skin irritation | - | 0.7679 | 76.79% |
| Skin corrosion | - | 0.8558 | 85.58% |
| Ames mutagenesis | + | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5153 | 51.53% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5829 | 58.29% |
| skin sensitisation | - | 0.8819 | 88.19% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6706 | 67.06% |
| Acute Oral Toxicity (c) | III | 0.6192 | 61.92% |
| Estrogen receptor binding | - | 0.5452 | 54.52% |
| Androgen receptor binding | + | 0.5299 | 52.99% |
| Thyroid receptor binding | + | 0.6628 | 66.28% |
| Glucocorticoid receptor binding | - | 0.6218 | 62.18% |
| Aromatase binding | - | 0.5324 | 53.24% |
| PPAR gamma | - | 0.6290 | 62.90% |
| Honey bee toxicity | - | 0.7279 | 72.79% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9824 | 98.24% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.80% | 95.58% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 90.27% | 98.46% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.79% | 92.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL1163125 | O60885 | Bromodomain-containing protein 4 | 88.54% | 97.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.20% | 95.93% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.10% | 98.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.91% | 99.18% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.73% | 90.24% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 82.29% | 92.38% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 82.25% | 99.29% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 82.02% | 80.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.55% | 98.95% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.24% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.22% | 100.00% |
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 | 74218336 |
| LOTUS | LTS0262853 |
| wikiData | Q105220607 |