(1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol
| Internal ID | d69289e5-5cd7-4474-a707-56dd49c172c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol |
| SMILES (Canonical) | CC1CCC2C(O2)(CCC(=CC3C(=C)CC3(C1)O)C(C)C)C |
| SMILES (Isomeric) | C[C@H]1CC[C@@H]2[C@](O2)(CC/C(=C/[C@H]3C(=C)C[C@@]3(C1)O)/C(C)C)C |
| InChI | InChI=1S/C20H32O2/c1-13(2)16-8-9-19(5)18(22-19)7-6-14(3)11-20(21)12-15(4)17(20)10-16/h10,13-14,17-18,21H,4,6-9,11-12H2,1-3,5H3/b16-10-/t14-,17-,18+,19+,20+/m0/s1 |
| InChI Key | STPQAYUIPGGGBQ-JEVCWHSGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 4.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/13e11d00-8587-11ee-a930-01c4246f1e32.jpg "2D Structure of (1R,3S,6R,8R,11Z,13S)-3,8-dimethyl-14-methylidene-11-propan-2-yl-7-oxatricyclo[11.2.0.06,8]pentadec-11-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.7248 | 72.48% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.5262 | 52.62% |
| OATP2B1 inhibitior | - | 0.8601 | 86.01% |
| OATP1B1 inhibitior | + | 0.9083 | 90.83% |
| OATP1B3 inhibitior | + | 0.9579 | 95.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7807 | 78.07% |
| P-glycoprotein inhibitior | - | 0.7542 | 75.42% |
| P-glycoprotein substrate | - | 0.7341 | 73.41% |
| CYP3A4 substrate | + | 0.6105 | 61.05% |
| CYP2C9 substrate | - | 0.7659 | 76.59% |
| CYP2D6 substrate | - | 0.7495 | 74.95% |
| CYP3A4 inhibition | - | 0.7021 | 70.21% |
| CYP2C9 inhibition | + | 0.5500 | 55.00% |
| CYP2C19 inhibition | + | 0.6492 | 64.92% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | + | 0.6841 | 68.41% |
| CYP2C8 inhibition | - | 0.8058 | 80.58% |
| CYP inhibitory promiscuity | - | 0.9181 | 91.81% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5914 | 59.14% |
| Eye corrosion | - | 0.9580 | 95.80% |
| Eye irritation | - | 0.8005 | 80.05% |
| Skin irritation | + | 0.5229 | 52.29% |
| Skin corrosion | - | 0.9346 | 93.46% |
| Ames mutagenesis | - | 0.7354 | 73.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6504 | 65.04% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5677 | 56.77% |
| skin sensitisation | + | 0.5473 | 54.73% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7093 | 70.93% |
| Acute Oral Toxicity (c) | III | 0.7928 | 79.28% |
| Estrogen receptor binding | + | 0.6155 | 61.55% |
| Androgen receptor binding | - | 0.5627 | 56.27% |
| Thyroid receptor binding | + | 0.7640 | 76.40% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | - | 0.5841 | 58.41% |
| PPAR gamma | - | 0.5074 | 50.74% |
| Honey bee toxicity | - | 0.8458 | 84.58% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8751 | 87.51% |
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 | 96.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.54% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.02% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.95% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.13% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.43% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.17% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.14% | 93.56% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.60% | 93.40% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 81.37% | 95.34% |
| CHEMBL2007625 | O75874 | Isocitrate dehydrogenase [NADP] cytoplasmic | 81.28% | 99.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.97% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.23% | 86.33% |
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 | 56643507 |
| LOTUS | LTS0127217 |
| wikiData | Q105260492 |