14-Ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol
| Internal ID | 616a4a82-fbb2-4bd3-a1e5-4b2d45219074 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 14-ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol |
| SMILES (Canonical) | CC1(CCC2C3(CCCC(C3C(C4C2(C1)O4)O)(C)CO)C)C=C |
| SMILES (Isomeric) | CC1(CCC2C3(CCCC(C3C(C4C2(C1)O4)O)(C)CO)C)C=C |
| InChI | InChI=1S/C20H32O3/c1-5-17(2)10-7-13-19(4)9-6-8-18(3,12-21)15(19)14(22)16-20(13,11-17)23-16/h5,13-16,21-22H,1,6-12H2,2-4H3 |
| InChI Key | AXSRWSSRKVIZHD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 14-Ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/14-ethenyl-6-hydroxymethyl-61014-trimethyl-2-oxatetracyclo9400130510pentadecan-4-ol.jpg "2D Structure of 14-Ethenyl-6-(hydroxymethyl)-6,10,14-trimethyl-2-oxatetracyclo[9.4.0.01,3.05,10]pentadecan-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9737 | 97.37% |
| Caco-2 | + | 0.6294 | 62.94% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4738 | 47.38% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8702 | 87.02% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6710 | 67.10% |
| BSEP inhibitior | + | 0.5582 | 55.82% |
| P-glycoprotein inhibitior | - | 0.8640 | 86.40% |
| P-glycoprotein substrate | - | 0.8145 | 81.45% |
| CYP3A4 substrate | + | 0.6243 | 62.43% |
| CYP2C9 substrate | - | 0.8016 | 80.16% |
| CYP2D6 substrate | - | 0.7404 | 74.04% |
| CYP3A4 inhibition | - | 0.7599 | 75.99% |
| CYP2C9 inhibition | - | 0.6400 | 64.00% |
| CYP2C19 inhibition | - | 0.6437 | 64.37% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.6691 | 66.91% |
| CYP2C8 inhibition | - | 0.6164 | 61.64% |
| CYP inhibitory promiscuity | - | 0.8675 | 86.75% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9474 | 94.74% |
| Skin irritation | - | 0.7153 | 71.53% |
| Skin corrosion | - | 0.9437 | 94.37% |
| Ames mutagenesis | - | 0.6924 | 69.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4589 | 45.89% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7104 | 71.04% |
| skin sensitisation | - | 0.7808 | 78.08% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6276 | 62.76% |
| Acute Oral Toxicity (c) | III | 0.5734 | 57.34% |
| Estrogen receptor binding | + | 0.6583 | 65.83% |
| Androgen receptor binding | + | 0.6099 | 60.99% |
| Thyroid receptor binding | + | 0.5978 | 59.78% |
| Glucocorticoid receptor binding | + | 0.7500 | 75.00% |
| Aromatase binding | + | 0.5700 | 57.00% |
| PPAR gamma | - | 0.6013 | 60.13% |
| Honey bee toxicity | - | 0.7825 | 78.25% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9294 | 92.94% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.97% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.83% | 96.61% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.72% | 97.25% |
| CHEMBL233 | P35372 | Mu opioid receptor | 90.03% | 97.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.28% | 95.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.22% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.07% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.86% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.85% | 96.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 86.10% | 91.03% |
| CHEMBL4073 | P09237 | Matrix metalloproteinase 7 | 85.86% | 97.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.29% | 95.83% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.01% | 99.43% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 84.13% | 97.47% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.07% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.53% | 92.62% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.09% | 90.08% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 81.91% | 89.67% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.62% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.28% | 93.67% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.20% | 98.10% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.18% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.86% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.68% | 91.19% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.55% | 89.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163007831 |
| LOTUS | LTS0020371 |
| wikiData | Q104920748 |