(2R)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propane-1,2-diol
| Internal ID | aad119e8-efff-486f-92cf-44ae6257f939 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | (2R)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-16-7-5-9-17(2)11-13-19(20(4,22)15-21)14-12-18(3)10-6-8-16/h7,10-11,13,21-22H,5-6,8-9,12,14-15H2,1-4H3/b16-7+,17-11+,18-10+,19-13+/t20-/m0/s1 |
| InChI Key | GKYDYWFOGKJNCR-KBCWNXOOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 4.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (2R)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propane-1,2-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2r-2-1e3e7e11e-4812-trimethylcyclotetradeca-13711-tetraen-1-ylpropane-12-diol.jpg "2D Structure of (2R)-2-[(1E,3E,7E,11E)-4,8,12-trimethylcyclotetradeca-1,3,7,11-tetraen-1-yl]propane-1,2-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.8236 | 82.36% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4682 | 46.82% |
| OATP2B1 inhibitior | - | 0.7162 | 71.62% |
| OATP1B1 inhibitior | + | 0.9502 | 95.02% |
| OATP1B3 inhibitior | + | 0.9532 | 95.32% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8222 | 82.22% |
| P-glycoprotein inhibitior | - | 0.8430 | 84.30% |
| P-glycoprotein substrate | - | 0.8986 | 89.86% |
| CYP3A4 substrate | - | 0.5885 | 58.85% |
| CYP2C9 substrate | - | 0.8127 | 81.27% |
| CYP2D6 substrate | - | 0.8008 | 80.08% |
| CYP3A4 inhibition | - | 0.6251 | 62.51% |
| CYP2C9 inhibition | - | 0.7625 | 76.25% |
| CYP2C19 inhibition | - | 0.7866 | 78.66% |
| CYP2D6 inhibition | - | 0.9004 | 90.04% |
| CYP1A2 inhibition | - | 0.7281 | 72.81% |
| CYP2C8 inhibition | - | 0.8212 | 82.12% |
| CYP inhibitory promiscuity | - | 0.8515 | 85.15% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6860 | 68.60% |
| Eye corrosion | - | 0.9476 | 94.76% |
| Eye irritation | - | 0.6947 | 69.47% |
| Skin irritation | - | 0.6968 | 69.68% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7823 | 78.23% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | + | 0.5659 | 56.59% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.5757 | 57.57% |
| Acute Oral Toxicity (c) | III | 0.7149 | 71.49% |
| Estrogen receptor binding | - | 0.4887 | 48.87% |
| Androgen receptor binding | - | 0.6098 | 60.98% |
| Thyroid receptor binding | + | 0.6851 | 68.51% |
| Glucocorticoid receptor binding | + | 0.6269 | 62.69% |
| Aromatase binding | + | 0.5636 | 56.36% |
| PPAR gamma | + | 0.7944 | 79.44% |
| Honey bee toxicity | - | 0.9560 | 95.60% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7356 | 73.56% |
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 | 97.07% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.37% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.83% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.44% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.20% | 98.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.93% | 87.45% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.73% | 90.93% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162878511 |
| LOTUS | LTS0048396 |
| wikiData | Q105010490 |