2,3-Dihydroxypropyl 3-(5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate
| Internal ID | 18dae552-688d-4527-ae77-8d84c9a5ad83 |
| Taxonomy | Lipids and lipid-like molecules > Glycerolipids > Monoradylglycerols > Monoacylglycerols > 1-monoacylglycerols |
| IUPAC Name | 2,3-dihydroxypropyl 3-(5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate |
| SMILES (Canonical) | CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)OCC(CO)O |
| SMILES (Isomeric) | CC1(C2CC3CCC2(CC3=C)C=CC1=O)CCC(=O)OCC(CO)O |
| InChI | InChI=1S/C20H28O5/c1-13-10-20-7-3-14(13)9-16(20)19(2,17(23)4-8-20)6-5-18(24)25-12-15(22)11-21/h4,8,14-16,21-22H,1,3,5-7,9-12H2,2H3 |
| InChI Key | FYKIZBPSTADBEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O5 |
| Molecular Weight | 348.40 g/mol |
| Exact Mass | 348.19367399 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 2.17 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2,3-Dihydroxypropyl 3-(5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/23-dihydroxypropyl-3-5-methyl-9-methylidene-4-oxo-5-tricyclo622016dodec-2-enylpropanoate.jpg "2D Structure of 2,3-Dihydroxypropyl 3-(5-methyl-9-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9612 | 96.12% |
| Caco-2 | - | 0.5393 | 53.93% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8576 | 85.76% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8668 | 86.68% |
| OATP1B3 inhibitior | + | 0.9122 | 91.22% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6367 | 63.67% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.7361 | 73.61% |
| P-glycoprotein substrate | - | 0.6040 | 60.40% |
| CYP3A4 substrate | + | 0.6693 | 66.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.7592 | 75.92% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8663 | 86.63% |
| CYP2D6 inhibition | - | 0.9275 | 92.75% |
| CYP1A2 inhibition | - | 0.8514 | 85.14% |
| CYP2C8 inhibition | - | 0.6900 | 69.00% |
| CYP inhibitory promiscuity | - | 0.9738 | 97.38% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6723 | 67.23% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9489 | 94.89% |
| Skin irritation | - | 0.6254 | 62.54% |
| Skin corrosion | - | 0.9520 | 95.20% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6597 | 65.97% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8561 | 85.61% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8616 | 86.16% |
| Acute Oral Toxicity (c) | III | 0.6132 | 61.32% |
| Estrogen receptor binding | + | 0.7346 | 73.46% |
| Androgen receptor binding | - | 0.4912 | 49.12% |
| Thyroid receptor binding | + | 0.5598 | 55.98% |
| Glucocorticoid receptor binding | + | 0.8221 | 82.21% |
| Aromatase binding | + | 0.5803 | 58.03% |
| PPAR gamma | - | 0.5086 | 50.86% |
| Honey bee toxicity | - | 0.7949 | 79.49% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9916 | 99.16% |
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 | 98.11% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.59% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.64% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.50% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.70% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.52% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.04% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.17% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.59% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.27% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.25% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.51% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.28% | 85.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.14% | 91.07% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.91% | 92.88% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.04% | 96.77% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75966399 |
| LOTUS | LTS0155363 |
| wikiData | Q104166904 |