(1R,2E,6E,11S,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione
| Internal ID | 1f37d516-328c-43d6-b809-5b9b96af3a12 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (1R,2E,6E,11S,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-13-6-8-17-18(20(17,4)5)12-15(3)19(22)9-7-14(2)11-16(21)10-13/h7,12-13,17-18H,6,8-11H2,1-5H3/b14-7+,15-12+/t13-,17+,18+/m0/s1 |
| InChI Key | HVUQARQVJLOZSN-RAGBSRIKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2E,6E,11S,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione](https://plantaedb.com/storage/docs/compounds/2023/11/1r2e6e11s14r-37111515-pentamethylbicyclo1210pentadeca-26-diene-49-dione.jpg "2D Structure of (1R,2E,6E,11S,14R)-3,7,11,15,15-pentamethylbicyclo[12.1.0]pentadeca-2,6-diene-4,9-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.8400 | 84.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6462 | 64.62% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9043 | 90.43% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6293 | 62.93% |
| P-glycoprotein inhibitior | - | 0.5811 | 58.11% |
| P-glycoprotein substrate | - | 0.8184 | 81.84% |
| CYP3A4 substrate | + | 0.6410 | 64.10% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8033 | 80.33% |
| CYP2C9 inhibition | - | 0.8170 | 81.70% |
| CYP2C19 inhibition | - | 0.6700 | 67.00% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.6825 | 68.25% |
| CYP2C8 inhibition | - | 0.8122 | 81.22% |
| CYP inhibitory promiscuity | - | 0.9099 | 90.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.5429 | 54.29% |
| Eye corrosion | - | 0.9623 | 96.23% |
| Eye irritation | - | 0.8997 | 89.97% |
| Skin irritation | + | 0.6060 | 60.60% |
| Skin corrosion | - | 0.9646 | 96.46% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7820 | 78.20% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.8625 | 86.25% |
| skin sensitisation | + | 0.8297 | 82.97% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.5053 | 50.53% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.5714 | 57.14% |
| Estrogen receptor binding | + | 0.6293 | 62.93% |
| Androgen receptor binding | - | 0.5840 | 58.40% |
| Thyroid receptor binding | + | 0.5488 | 54.88% |
| Glucocorticoid receptor binding | - | 0.4650 | 46.50% |
| Aromatase binding | - | 0.5587 | 55.87% |
| PPAR gamma | - | 0.5804 | 58.04% |
| Honey bee toxicity | - | 0.7187 | 71.87% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.9717 | 97.17% |
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 |
|---|---|---|---|---|
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 96.10% | 86.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.19% | 96.09% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 87.51% | 94.80% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.77% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.32% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.66% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.58% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.77% | 95.89% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.63% | 85.11% |
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 | 101503717 |
| LOTUS | LTS0143697 |
| wikiData | Q105034448 |