13,14-Dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one
| Internal ID | 3480150e-f7a7-48e4-b8e7-50467b9c7a59 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 13,14-dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H25NO3/c1-10-8-15-11-4-2-6-17(15)7-3-5-13(15)16(20,14(10)19)9-12(11)18/h10-11,13-14,19-20H,2-9H2,1H3 |
| InChI Key | FOVQTMMRJCOHMQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H25NO3 |
| Molecular Weight | 279.37 g/mol |
| Exact Mass | 279.18344366 g/mol |
| Topological Polar Surface Area (TPSA) | 60.80 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.95 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 13,14-Dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/1314-dihydroxy-15-methyl-6-azatetracyclo8600160213hexadecan-11-one.jpg "2D Structure of 13,14-Dihydroxy-15-methyl-6-azatetracyclo[8.6.0.01,6.02,13]hexadecan-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9233 | 92.33% |
| Caco-2 | + | 0.6681 | 66.81% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5886 | 58.86% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9472 | 94.72% |
| OATP1B3 inhibitior | + | 0.9519 | 95.19% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6399 | 63.99% |
| P-glycoprotein inhibitior | - | 0.9338 | 93.38% |
| P-glycoprotein substrate | - | 0.8165 | 81.65% |
| CYP3A4 substrate | + | 0.5544 | 55.44% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3654 | 36.54% |
| CYP3A4 inhibition | - | 0.8453 | 84.53% |
| CYP2C9 inhibition | - | 0.8787 | 87.87% |
| CYP2C19 inhibition | - | 0.9000 | 90.00% |
| CYP2D6 inhibition | - | 0.8836 | 88.36% |
| CYP1A2 inhibition | - | 0.8677 | 86.77% |
| CYP2C8 inhibition | - | 0.9571 | 95.71% |
| CYP inhibitory promiscuity | - | 0.9952 | 99.52% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.4969 | 49.69% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9060 | 90.60% |
| Skin irritation | - | 0.7068 | 70.68% |
| Skin corrosion | - | 0.8910 | 89.10% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5703 | 57.03% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.5461 | 54.61% |
| skin sensitisation | - | 0.8392 | 83.92% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5343 | 53.43% |
| Acute Oral Toxicity (c) | III | 0.6009 | 60.09% |
| Estrogen receptor binding | + | 0.5897 | 58.97% |
| Androgen receptor binding | + | 0.5925 | 59.25% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.6175 | 61.75% |
| Aromatase binding | - | 0.7007 | 70.07% |
| PPAR gamma | - | 0.6675 | 66.75% |
| Honey bee toxicity | - | 0.9422 | 94.22% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.8158 | 81.58% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.56% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.50% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.34% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.18% | 96.77% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.48% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.47% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.18% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.25% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 83.92% | 99.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.98% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.28% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.23% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.76% | 91.11% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.56% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.32% | 93.03% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.28% | 90.24% |
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 | 163037332 |
| LOTUS | LTS0073280 |
| wikiData | Q104998985 |