12-Hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
| Internal ID | c8db7ef5-255d-4b00-80d7-ad3a4957c054 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 12-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)15(22)10-18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3 |
| InChI Key | CNXNDDAYXSUMQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.98 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 12-Hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/12-hydroxy-26111114-pentamethyltetracyclo76001601014pentadec-3-en-5-one.jpg "2D Structure of 12-Hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7952 | 79.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6065 | 60.65% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.9258 | 92.58% |
| OATP1B3 inhibitior | + | 0.9688 | 96.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.5745 | 57.45% |
| P-glycoprotein inhibitior | - | 0.8649 | 86.49% |
| P-glycoprotein substrate | - | 0.7486 | 74.86% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.8273 | 82.73% |
| CYP2D6 substrate | - | 0.8728 | 87.28% |
| CYP3A4 inhibition | - | 0.9081 | 90.81% |
| CYP2C9 inhibition | - | 0.9034 | 90.34% |
| CYP2C19 inhibition | - | 0.8619 | 86.19% |
| CYP2D6 inhibition | - | 0.9655 | 96.55% |
| CYP1A2 inhibition | - | 0.6597 | 65.97% |
| CYP2C8 inhibition | - | 0.7881 | 78.81% |
| CYP inhibitory promiscuity | - | 0.9391 | 93.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6232 | 62.32% |
| Eye corrosion | - | 0.9763 | 97.63% |
| Eye irritation | - | 0.9781 | 97.81% |
| Skin irritation | + | 0.8341 | 83.41% |
| Skin corrosion | - | 0.9511 | 95.11% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5070 | 50.70% |
| skin sensitisation | + | 0.6888 | 68.88% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.4727 | 47.27% |
| Acute Oral Toxicity (c) | III | 0.7413 | 74.13% |
| Estrogen receptor binding | + | 0.8367 | 83.67% |
| Androgen receptor binding | + | 0.6862 | 68.62% |
| Thyroid receptor binding | + | 0.7148 | 71.48% |
| Glucocorticoid receptor binding | + | 0.6907 | 69.07% |
| Aromatase binding | + | 0.7285 | 72.85% |
| PPAR gamma | - | 0.5913 | 59.13% |
| Honey bee toxicity | - | 0.8845 | 88.45% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6511 | 65.11% |
| Fish aquatic toxicity | + | 0.9579 | 95.79% |
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 | 92.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.78% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.08% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.59% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.13% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.29% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.27% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.41% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.64% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.11% | 95.89% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.06% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74433682 |
| LOTUS | LTS0262591 |
| wikiData | Q105102956 |