Methyl 3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate
| Internal ID | f038eac5-e0c3-413a-aae9-e56f69a61db4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | methyl 3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate |
| SMILES (Canonical) | CC1(C2CC3C(CC2(CC3=C)C=CC1=O)O)CCC(=O)OC |
| SMILES (Isomeric) | CC1(C2CC3C(CC2(CC3=C)C=CC1=O)O)CCC(=O)OC |
| InChI | InChI=1S/C18H24O4/c1-11-9-18-7-4-15(20)17(2,6-5-16(21)22-3)14(18)8-12(11)13(19)10-18/h4,7,12-14,19H,1,5-6,8-10H2,2-3H3 |
| InChI Key | YNZQBHPCQCEONI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O4 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.16745924 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-3-9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo622016dodec-2-enylpropanoate.jpg "2D Structure of Methyl 3-(9-hydroxy-5-methyl-12-methylidene-4-oxo-5-tricyclo[6.2.2.01,6]dodec-2-enyl)propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.5493 | 54.93% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8591 | 85.91% |
| OATP2B1 inhibitior | - | 0.8638 | 86.38% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.8384 | 83.84% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7120 | 71.20% |
| BSEP inhibitior | - | 0.5196 | 51.96% |
| P-glycoprotein inhibitior | - | 0.8564 | 85.64% |
| P-glycoprotein substrate | - | 0.6346 | 63.46% |
| CYP3A4 substrate | + | 0.6724 | 67.24% |
| CYP2C9 substrate | - | 0.8080 | 80.80% |
| CYP2D6 substrate | - | 0.8913 | 89.13% |
| CYP3A4 inhibition | - | 0.6314 | 63.14% |
| CYP2C9 inhibition | - | 0.8980 | 89.80% |
| CYP2C19 inhibition | - | 0.8892 | 88.92% |
| CYP2D6 inhibition | - | 0.9430 | 94.30% |
| CYP1A2 inhibition | - | 0.8858 | 88.58% |
| CYP2C8 inhibition | - | 0.7029 | 70.29% |
| CYP inhibitory promiscuity | - | 0.9251 | 92.51% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9543 | 95.43% |
| Carcinogenicity (trinary) | Non-required | 0.7077 | 70.77% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9322 | 93.22% |
| Skin irritation | + | 0.5168 | 51.68% |
| Skin corrosion | - | 0.9595 | 95.95% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4909 | 49.09% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6790 | 67.90% |
| skin sensitisation | - | 0.7290 | 72.90% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6199 | 61.99% |
| Acute Oral Toxicity (c) | III | 0.6785 | 67.85% |
| Estrogen receptor binding | + | 0.6026 | 60.26% |
| Androgen receptor binding | + | 0.5754 | 57.54% |
| Thyroid receptor binding | - | 0.5061 | 50.61% |
| Glucocorticoid receptor binding | + | 0.8238 | 82.38% |
| Aromatase binding | - | 0.5429 | 54.29% |
| PPAR gamma | - | 0.5406 | 54.06% |
| Honey bee toxicity | - | 0.8117 | 81.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.71% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.17% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.46% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.43% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.69% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.69% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.32% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.30% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.52% | 97.25% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.01% | 98.03% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.30% | 96.95% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 82.30% | 94.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.75% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.69% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.67% | 99.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.48% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75966400 |
| LOTUS | LTS0086734 |
| wikiData | Q104201893 |