(1S,2R,10S,11R,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,13-diol
| Internal ID | 6a84dd89-d78f-4797-9d27-1ef60554c0f4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,2R,10S,11R,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,13-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H27NO2/c1-11-8-15(19)10-13(18)12-4-2-6-17-7-3-5-14(15)16(12,17)9-11/h11-14,18-19H,2-10H2,1H3/t11-,12-,13-,14+,15-,16+/m1/s1 |
| InChI Key | KWADLIDUQKQCNV-FWXGHANASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H27NO2 |
| Molecular Weight | 265.39 g/mol |
| Exact Mass | 265.204179104 g/mol |
| Topological Polar Surface Area (TPSA) | 43.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1S,2R,10S,11R,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,13-diol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2r10s11r13r15s-15-methyl-6-azatetracyclo8600160213hexadecane-1113-diol.jpg "2D Structure of (1S,2R,10S,11R,13R,15S)-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecane-11,13-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9541 | 95.41% |
| Caco-2 | + | 0.5920 | 59.20% |
| Blood Brain Barrier | + | 0.8129 | 81.29% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6893 | 68.93% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.9414 | 94.14% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.8235 | 82.35% |
| P-glycoprotein inhibitior | - | 0.9388 | 93.88% |
| P-glycoprotein substrate | - | 0.7858 | 78.58% |
| CYP3A4 substrate | + | 0.5510 | 55.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.5248 | 52.48% |
| CYP3A4 inhibition | - | 0.9380 | 93.80% |
| CYP2C9 inhibition | - | 0.8754 | 87.54% |
| CYP2C19 inhibition | - | 0.8694 | 86.94% |
| CYP2D6 inhibition | - | 0.6885 | 68.85% |
| CYP1A2 inhibition | - | 0.8781 | 87.81% |
| CYP2C8 inhibition | - | 0.9022 | 90.22% |
| CYP inhibitory promiscuity | - | 0.9869 | 98.69% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5120 | 51.20% |
| Eye corrosion | - | 0.9745 | 97.45% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.6605 | 66.05% |
| Skin corrosion | - | 0.7785 | 77.85% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5791 | 57.91% |
| Micronuclear | - | 0.6200 | 62.00% |
| Hepatotoxicity | - | 0.5664 | 56.64% |
| skin sensitisation | - | 0.8298 | 82.98% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6989 | 69.89% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | - | 0.6192 | 61.92% |
| Androgen receptor binding | - | 0.5802 | 58.02% |
| Thyroid receptor binding | + | 0.5719 | 57.19% |
| Glucocorticoid receptor binding | - | 0.5418 | 54.18% |
| Aromatase binding | - | 0.6628 | 66.28% |
| PPAR gamma | - | 0.7469 | 74.69% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | - | 0.9445 | 94.45% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.32% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.44% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.91% | 96.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 90.22% | 92.94% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 88.13% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.12% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.20% | 94.78% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 84.53% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.46% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.99% | 95.50% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 83.87% | 91.03% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.40% | 95.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 83.04% | 90.24% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.47% | 96.03% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.70% | 98.99% |
| CHEMBL3023 | Q9NRA0 | Sphingosine kinase 2 | 80.86% | 95.61% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.40% | 90.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.01% | 98.95% |
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 | 162981254 |
| LOTUS | LTS0010471 |
| wikiData | Q105146822 |