2,6,10-Trimethyl-13-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,13-dien-2-ol
| Internal ID | 2de5d138-aead-402d-b425-e3a0cd9625a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2,6,10-trimethyl-13-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,13-dien-2-ol |
| SMILES (Canonical) | CC1CCCC(=CCCC(C2C=C(CC1O2)C(C)C)(C)O)C |
| SMILES (Isomeric) | CC1CCCC(=CCCC(C2C=C(CC1O2)C(C)C)(C)O)C |
| InChI | InChI=1S/C20H34O2/c1-14(2)17-12-18-16(4)10-6-8-15(3)9-7-11-20(5,21)19(13-17)22-18/h9,13-14,16,18-19,21H,6-8,10-12H2,1-5H3 |
| InChI Key | QDZJPYHJJWKOGY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O2 |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.255880323 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 5.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 2,6,10-Trimethyl-13-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,13-dien-2-ol](https://plantaedb.com/storage/docs/compounds/2023/11/2610-trimethyl-13-propan-2-yl-15-oxabicyclo931pentadeca-513-dien-2-ol.jpg "2D Structure of 2,6,10-Trimethyl-13-propan-2-yl-15-oxabicyclo[9.3.1]pentadeca-5,13-dien-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9946 | 99.46% |
| Caco-2 | + | 0.8584 | 85.84% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5149 | 51.49% |
| OATP2B1 inhibitior | - | 0.8617 | 86.17% |
| OATP1B1 inhibitior | + | 0.8939 | 89.39% |
| OATP1B3 inhibitior | + | 0.9737 | 97.37% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6700 | 67.00% |
| P-glycoprotein inhibitior | - | 0.7900 | 79.00% |
| P-glycoprotein substrate | - | 0.7761 | 77.61% |
| CYP3A4 substrate | + | 0.6053 | 60.53% |
| CYP2C9 substrate | - | 0.7846 | 78.46% |
| CYP2D6 substrate | - | 0.7777 | 77.77% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.8525 | 85.25% |
| CYP2C19 inhibition | - | 0.7316 | 73.16% |
| CYP2D6 inhibition | - | 0.9253 | 92.53% |
| CYP1A2 inhibition | - | 0.7508 | 75.08% |
| CYP2C8 inhibition | - | 0.6523 | 65.23% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6285 | 62.85% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9426 | 94.26% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.8040 | 80.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5740 | 57.40% |
| skin sensitisation | + | 0.6107 | 61.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7683 | 76.83% |
| Acute Oral Toxicity (c) | III | 0.7551 | 75.51% |
| Estrogen receptor binding | - | 0.5852 | 58.52% |
| Androgen receptor binding | - | 0.7220 | 72.20% |
| Thyroid receptor binding | + | 0.6993 | 69.93% |
| Glucocorticoid receptor binding | + | 0.5882 | 58.82% |
| Aromatase binding | - | 0.7864 | 78.64% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9110 | 91.10% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.6970 | 69.70% |
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 | 95.91% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.41% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.04% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.14% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.85% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.84% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.81% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.43% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.13% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.50% | 95.56% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 85.26% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.63% | 98.95% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.69% | 96.47% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.61% | 93.04% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.34% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162874040 |
| LOTUS | LTS0102327 |
| wikiData | Q105219060 |