[(1R,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-yl] acetate
| Internal ID | 2cbce967-5825-4c6d-9566-91cde2e70fed |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [(1R,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-yl] acetate |
| SMILES (Canonical) | CC1=CCCC(=CC(C(CC1)C(C)CCC=C(C)C)OC(=O)C)C |
| SMILES (Isomeric) | C/C/1=C\CC/C(=C/[C@@H]([C@@H](CC1)[C@H](C)CCC=C(C)C)OC(=O)C)/C |
| InChI | InChI=1S/C22H36O2/c1-16(2)9-7-12-19(5)21-14-13-17(3)10-8-11-18(4)15-22(21)24-20(6)23/h9-10,15,19,21-22H,7-8,11-14H2,1-6H3/b17-10+,18-15+/t19-,21+,22+/m1/s1 |
| InChI Key | DLXQSJNIDUQUJQ-NFNPLXCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O2 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.271530387 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 6.38 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(1R,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2e6e10s-37-dimethyl-10-2r-6-methylhept-5-en-2-ylcyclodeca-26-dien-1-yl-acetate.jpg "2D Structure of [(1R,2E,6E,10S)-3,7-dimethyl-10-[(2R)-6-methylhept-5-en-2-yl]cyclodeca-2,6-dien-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.8837 | 88.37% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7024 | 70.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9171 | 91.71% |
| OATP1B3 inhibitior | + | 0.8384 | 83.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.5054 | 50.54% |
| P-glycoprotein inhibitior | + | 0.5765 | 57.65% |
| P-glycoprotein substrate | - | 0.8180 | 81.80% |
| CYP3A4 substrate | + | 0.5496 | 54.96% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.8761 | 87.61% |
| CYP3A4 inhibition | - | 0.8874 | 88.74% |
| CYP2C9 inhibition | - | 0.8230 | 82.30% |
| CYP2C19 inhibition | - | 0.6469 | 64.69% |
| CYP2D6 inhibition | - | 0.9224 | 92.24% |
| CYP1A2 inhibition | - | 0.6127 | 61.27% |
| CYP2C8 inhibition | - | 0.8641 | 86.41% |
| CYP inhibitory promiscuity | - | 0.6751 | 67.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8271 | 82.71% |
| Carcinogenicity (trinary) | Non-required | 0.5790 | 57.90% |
| Eye corrosion | - | 0.8836 | 88.36% |
| Eye irritation | - | 0.9107 | 91.07% |
| Skin irritation | - | 0.5397 | 53.97% |
| Skin corrosion | - | 0.9889 | 98.89% |
| Ames mutagenesis | - | 0.8400 | 84.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8231 | 82.31% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.5218 | 52.18% |
| skin sensitisation | + | 0.7311 | 73.11% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4824 | 48.24% |
| Acute Oral Toxicity (c) | III | 0.7907 | 79.07% |
| Estrogen receptor binding | - | 0.6865 | 68.65% |
| Androgen receptor binding | - | 0.5979 | 59.79% |
| Thyroid receptor binding | + | 0.5889 | 58.89% |
| Glucocorticoid receptor binding | - | 0.4877 | 48.77% |
| Aromatase binding | - | 0.8230 | 82.30% |
| PPAR gamma | - | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.8855 | 88.55% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7155 | 71.55% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 96.24% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.69% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.42% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.39% | 94.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.12% | 93.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.21% | 96.47% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.95% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.81% | 97.09% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 85.75% | 94.08% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.32% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.03% | 95.89% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.96% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.64% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.50% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.95% | 96.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.85% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.29% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.86% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.85% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.38% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163009945 |
| LOTUS | LTS0102754 |
| wikiData | Q104984849 |