(1S,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-ol
| Internal ID | d24c29ff-c03d-4ea3-b9ef-1e56dffcee43 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (1S,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H34O/c1-15(2)8-6-11-18(5)19-13-12-16(3)9-7-10-17(4)14-20(19)21/h8-9,14,18-21H,6-7,10-13H2,1-5H3/b16-9+,17-14+/t18-,19+,20-/m1/s1 |
| InChI Key | OUVXRPFTQJMCGW-XSPDKVADSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H34O |
| Molecular Weight | 290.50 g/mol |
| Exact Mass | 290.260965704 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 5.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1s2e6e10s-37-dimethyl-10-2r-6-methylhept-5-en-2-ylcyclodeca-26-dien-1-ol.jpg "2D Structure of (1S,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8995 | 89.95% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4879 | 48.79% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.9320 | 93.20% |
| OATP1B3 inhibitior | + | 0.9351 | 93.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4502 | 45.02% |
| P-glycoprotein inhibitior | - | 0.7253 | 72.53% |
| P-glycoprotein substrate | - | 0.8484 | 84.84% |
| CYP3A4 substrate | - | 0.5225 | 52.25% |
| CYP2C9 substrate | - | 0.8090 | 80.90% |
| CYP2D6 substrate | - | 0.7021 | 70.21% |
| CYP3A4 inhibition | - | 0.7458 | 74.58% |
| CYP2C9 inhibition | - | 0.7391 | 73.91% |
| CYP2C19 inhibition | - | 0.7774 | 77.74% |
| CYP2D6 inhibition | - | 0.8982 | 89.82% |
| CYP1A2 inhibition | - | 0.5810 | 58.10% |
| CYP2C8 inhibition | - | 0.9132 | 91.32% |
| CYP inhibitory promiscuity | - | 0.5894 | 58.94% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8528 | 85.28% |
| Carcinogenicity (trinary) | Non-required | 0.6421 | 64.21% |
| Eye corrosion | - | 0.8519 | 85.19% |
| Eye irritation | - | 0.9397 | 93.97% |
| Skin irritation | + | 0.5838 | 58.38% |
| Skin corrosion | - | 0.8370 | 83.70% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6441 | 64.41% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6593 | 65.93% |
| skin sensitisation | + | 0.8611 | 86.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5719 | 57.19% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4544 | 45.44% |
| Acute Oral Toxicity (c) | III | 0.6374 | 63.74% |
| Estrogen receptor binding | - | 0.7374 | 73.74% |
| Androgen receptor binding | - | 0.6176 | 61.76% |
| Thyroid receptor binding | + | 0.5800 | 58.00% |
| Glucocorticoid receptor binding | - | 0.6078 | 60.78% |
| Aromatase binding | - | 0.8921 | 89.21% |
| PPAR gamma | + | 0.5373 | 53.73% |
| Honey bee toxicity | - | 0.9003 | 90.03% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 95.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.87% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.49% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.41% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.29% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.08% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.30% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.28% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.69% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.04% | 96.47% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.14% | 97.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.46% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.15% | 95.89% |
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 | 14707368 |
| LOTUS | LTS0024206 |
| wikiData | Q105200471 |