11-(Hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
| Internal ID | df4193fa-51b6-4398-ad2f-b0798a558b8c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 11-(hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13-5-6-15(22)19(4)8-7-14-16-17(2,11-20(13,14)19)9-10-18(16,3)12-21/h5-6,13-14,16,21H,7-12H2,1-4H3 |
| InChI Key | WXDDMOJVZBYBSW-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 | 1 |
| There are no found synonyms. |
![2D Structure of 11-(Hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one](https://plantaedb.com/storage/docs/compounds/2023/11/11-hydroxymethyl-261114-tetramethyltetracyclo76001601014pentadec-3-en-5-one.jpg "2D Structure of 11-(Hydroxymethyl)-2,6,11,14-tetramethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8400 | 84.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6110 | 61.10% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.8777 | 87.77% |
| OATP1B3 inhibitior | + | 0.9112 | 91.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5408 | 54.08% |
| BSEP inhibitior | + | 0.6915 | 69.15% |
| P-glycoprotein inhibitior | - | 0.8514 | 85.14% |
| P-glycoprotein substrate | - | 0.7308 | 73.08% |
| CYP3A4 substrate | + | 0.6145 | 61.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8869 | 88.69% |
| CYP3A4 inhibition | - | 0.7610 | 76.10% |
| CYP2C9 inhibition | - | 0.6125 | 61.25% |
| CYP2C19 inhibition | - | 0.7798 | 77.98% |
| CYP2D6 inhibition | - | 0.9287 | 92.87% |
| CYP1A2 inhibition | + | 0.5108 | 51.08% |
| CYP2C8 inhibition | - | 0.7923 | 79.23% |
| CYP inhibitory promiscuity | - | 0.8402 | 84.02% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6449 | 64.49% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.9778 | 97.78% |
| Skin irritation | - | 0.6076 | 60.76% |
| Skin corrosion | - | 0.9750 | 97.50% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4008 | 40.08% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5862 | 58.62% |
| skin sensitisation | - | 0.5811 | 58.11% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.4685 | 46.85% |
| Acute Oral Toxicity (c) | III | 0.7625 | 76.25% |
| Estrogen receptor binding | + | 0.7931 | 79.31% |
| Androgen receptor binding | + | 0.7140 | 71.40% |
| Thyroid receptor binding | + | 0.7418 | 74.18% |
| Glucocorticoid receptor binding | + | 0.7256 | 72.56% |
| Aromatase binding | + | 0.7228 | 72.28% |
| PPAR gamma | - | 0.6087 | 60.87% |
| Honey bee toxicity | - | 0.9226 | 92.26% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9706 | 97.06% |
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 | 97.96% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.11% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.95% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.14% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.62% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.87% | 95.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.31% | 93.03% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.88% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.57% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.83% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74405705 |
| LOTUS | LTS0025445 |
| wikiData | Q105314528 |