(6S)-2-methyl-6-[(1R,2E,7E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]heptan-4-one
| Internal ID | 7a077cd7-9677-4609-933d-d308d574d31e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (6S)-2-methyl-6-[(1R,2E,7E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]heptan-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-15(2)13-20(21)14-18(5)19-11-9-16(3)7-6-8-17(4)10-12-19/h8-9,11,15,18-19H,3,6-7,10,12-14H2,1-2,4-5H3/b11-9+,17-8+/t18-,19+/m0/s1 |
| InChI Key | WCPMPLJZWAHSJJ-QEWZTYPOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6S)-2-methyl-6-[(1R,2E,7E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]heptan-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/6s-2-methyl-6-1r2e7e-8-methyl-4-methylidenecyclodeca-27-dien-1-ylheptan-4-one.jpg "2D Structure of (6S)-2-methyl-6-[(1R,2E,7E)-8-methyl-4-methylidenecyclodeca-2,7-dien-1-yl]heptan-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9949 | 99.49% |
| Caco-2 | + | 0.7386 | 73.86% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.3265 | 32.65% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9401 | 94.01% |
| OATP1B3 inhibitior | + | 0.9069 | 90.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7630 | 76.30% |
| P-glycoprotein inhibitior | - | 0.8157 | 81.57% |
| P-glycoprotein substrate | - | 0.8028 | 80.28% |
| CYP3A4 substrate | + | 0.5309 | 53.09% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8213 | 82.13% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | - | 0.8227 | 82.27% |
| CYP2C19 inhibition | - | 0.7944 | 79.44% |
| CYP2D6 inhibition | - | 0.9561 | 95.61% |
| CYP1A2 inhibition | + | 0.5458 | 54.58% |
| CYP2C8 inhibition | - | 0.8307 | 83.07% |
| CYP inhibitory promiscuity | - | 0.7282 | 72.82% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5849 | 58.49% |
| Eye corrosion | - | 0.6162 | 61.62% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | + | 0.6777 | 67.77% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7512 | 75.12% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6553 | 65.53% |
| skin sensitisation | + | 0.9303 | 93.03% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.6559 | 65.59% |
| Acute Oral Toxicity (c) | III | 0.8322 | 83.22% |
| Estrogen receptor binding | - | 0.6559 | 65.59% |
| Androgen receptor binding | - | 0.7481 | 74.81% |
| Thyroid receptor binding | + | 0.5940 | 59.40% |
| Glucocorticoid receptor binding | - | 0.5148 | 51.48% |
| Aromatase binding | - | 0.6279 | 62.79% |
| PPAR gamma | - | 0.5688 | 56.88% |
| Honey bee toxicity | - | 0.9123 | 91.23% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9768 | 97.68% |
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 | 93.39% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.86% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.44% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.88% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.10% | 96.47% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.92% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.49% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.16% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.47% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.56% | 90.71% |
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 | 163190587 |
| LOTUS | LTS0094475 |
| wikiData | Q105302003 |