2-Methyl-6-(6-methyl-14-methylidene-3-tricyclo[8.4.1.02,7]pentadeca-6,10-dienyl)hept-2-en-1-ol
| Internal ID | 36186345-ce93-4b3d-9da8-1927ed9f081a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | 2-methyl-6-(6-methyl-14-methylidene-3-tricyclo[8.4.1.02,7]pentadeca-6,10-dienyl)hept-2-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O/c1-17(16-26)7-5-8-18(2)22-13-11-20(4)23-14-12-21-10-6-9-19(3)24(15-21)25(22)23/h7,10,18,22,24-26H,3,5-6,8-9,11-16H2,1-2,4H3 |
| InChI Key | JPWFNNHZPMNWHM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H38O |
| Molecular Weight | 354.60 g/mol |
| Exact Mass | 354.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-(6-methyl-14-methylidene-3-tricyclo[8.4.1.02,7]pentadeca-6,10-dienyl)hept-2-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2-methyl-6-6-methyl-14-methylidene-3-tricyclo841027pentadeca-610-dienylhept-2-en-1-ol.jpg "2D Structure of 2-Methyl-6-(6-methyl-14-methylidene-3-tricyclo[8.4.1.02,7]pentadeca-6,10-dienyl)hept-2-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.7774 | 77.74% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.7668 | 76.68% |
| OATP2B1 inhibitior | - | 0.8623 | 86.23% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9161 | 91.61% |
| P-glycoprotein inhibitior | - | 0.4919 | 49.19% |
| P-glycoprotein substrate | - | 0.5329 | 53.29% |
| CYP3A4 substrate | + | 0.5967 | 59.67% |
| CYP2C9 substrate | - | 0.7926 | 79.26% |
| CYP2D6 substrate | - | 0.7274 | 72.74% |
| CYP3A4 inhibition | - | 0.8181 | 81.81% |
| CYP2C9 inhibition | - | 0.6907 | 69.07% |
| CYP2C19 inhibition | - | 0.7046 | 70.46% |
| CYP2D6 inhibition | - | 0.8751 | 87.51% |
| CYP1A2 inhibition | - | 0.6617 | 66.17% |
| CYP2C8 inhibition | - | 0.6294 | 62.94% |
| CYP inhibitory promiscuity | - | 0.7876 | 78.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6572 | 65.72% |
| Eye corrosion | - | 0.8997 | 89.97% |
| Eye irritation | - | 0.8882 | 88.82% |
| Skin irritation | - | 0.5978 | 59.78% |
| Skin corrosion | - | 0.9570 | 95.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7559 | 75.59% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | + | 0.6627 | 66.27% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5439 | 54.39% |
| Acute Oral Toxicity (c) | III | 0.8144 | 81.44% |
| Estrogen receptor binding | + | 0.5716 | 57.16% |
| Androgen receptor binding | + | 0.6894 | 68.94% |
| Thyroid receptor binding | + | 0.5486 | 54.86% |
| Glucocorticoid receptor binding | + | 0.6230 | 62.30% |
| Aromatase binding | - | 0.5719 | 57.19% |
| PPAR gamma | - | 0.5171 | 51.71% |
| Honey bee toxicity | - | 0.8694 | 86.94% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9911 | 99.11% |
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 | 94.63% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.59% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.46% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.35% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.05% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.57% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.94% | 95.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.12% | 97.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.53% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.15% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.97% | 96.47% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.85% | 99.43% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.19% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.75% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163013723 |
| LOTUS | LTS0103353 |
| wikiData | Q105133352 |