(2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-9-yl) acetate
| Internal ID | 69231040-c956-4914-b912-8a1327d011b0 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Gamma butyrolactones |
| IUPAC Name | (2-hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-9-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-12-7-6-8-13(2)19(26-15(4)23)20-16(14(3)21(25)27-20)11-18(24)22(5)10-9-17(12)28-22/h8,16-20,24H,1,3,6-7,9-11H2,2,4-5H3 |
| InChI Key | CVGWYDBQFQBYKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 3.00 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-9-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1ddd3290-84aa-11ee-8148-6d2117c928e1.jpg "2D Structure of (2-Hydroxy-1,10-dimethyl-5,14-dimethylidene-6-oxo-7,18-dioxatricyclo[13.2.1.04,8]octadec-10-en-9-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | - | 0.5785 | 57.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7244 | 72.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8848 | 88.48% |
| OATP1B3 inhibitior | + | 0.8023 | 80.23% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | - | 0.6161 | 61.61% |
| P-glycoprotein inhibitior | - | 0.4759 | 47.59% |
| P-glycoprotein substrate | - | 0.6535 | 65.35% |
| CYP3A4 substrate | + | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8825 | 88.25% |
| CYP3A4 inhibition | - | 0.6175 | 61.75% |
| CYP2C9 inhibition | - | 0.7970 | 79.70% |
| CYP2C19 inhibition | - | 0.7680 | 76.80% |
| CYP2D6 inhibition | - | 0.9402 | 94.02% |
| CYP1A2 inhibition | - | 0.5208 | 52.08% |
| CYP2C8 inhibition | + | 0.6153 | 61.53% |
| CYP inhibitory promiscuity | - | 0.9605 | 96.05% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9854 | 98.54% |
| Eye irritation | - | 0.9148 | 91.48% |
| Skin irritation | + | 0.5779 | 57.79% |
| Skin corrosion | - | 0.9087 | 90.87% |
| Ames mutagenesis | - | 0.8019 | 80.19% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4198 | 41.98% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5513 | 55.13% |
| Acute Oral Toxicity (c) | III | 0.4389 | 43.89% |
| Estrogen receptor binding | + | 0.7842 | 78.42% |
| Androgen receptor binding | + | 0.6575 | 65.75% |
| Thyroid receptor binding | - | 0.5071 | 50.71% |
| Glucocorticoid receptor binding | + | 0.8879 | 88.79% |
| Aromatase binding | + | 0.6294 | 62.94% |
| PPAR gamma | + | 0.5965 | 59.65% |
| Honey bee toxicity | - | 0.6894 | 68.94% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9860 | 98.60% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.71% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.06% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.51% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 92.47% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.96% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.85% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.48% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.16% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.24% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.03% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.63% | 96.09% |
| CHEMBL5028 | O14672 | ADAM10 | 83.58% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.44% | 97.79% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.12% | 93.03% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.88% | 94.08% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.03% | 97.21% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.39% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.12% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.85% | 91.19% |
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 | 77913841 |
| LOTUS | LTS0144321 |
| wikiData | Q104970739 |