(3-Hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadec-8-en-11-yl) acetate
| Internal ID | ef248d10-8f89-430a-9c3a-6ab134392462 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (3-hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadec-8-en-11-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O6/c1-13-6-7-19(26-15(3)23)22(5)10-8-16(14(2)20(25)28-22)12-18(24)21(4)11-9-17(13)27-21/h6,16-19,24H,2,7-12H2,1,3-5H3 |
| InChI Key | YJMPAMCVOGBCMR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O6 |
| Molecular Weight | 392.50 g/mol |
| Exact Mass | 392.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (3-Hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadec-8-en-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/738e6bc0-7ff4-11ee-93ec-1b0aff3e1906.jpg "2D Structure of (3-Hydroxy-4,8,12-trimethyl-15-methylidene-14-oxo-13,18-dioxatricyclo[10.3.2.14,7]octadec-8-en-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9768 | 97.68% |
| Caco-2 | + | 0.4932 | 49.32% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6798 | 67.98% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | + | 0.8296 | 82.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7092 | 70.92% |
| BSEP inhibitior | + | 0.7239 | 72.39% |
| P-glycoprotein inhibitior | - | 0.5311 | 53.11% |
| P-glycoprotein substrate | - | 0.7439 | 74.39% |
| CYP3A4 substrate | + | 0.6953 | 69.53% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8895 | 88.95% |
| CYP3A4 inhibition | - | 0.6083 | 60.83% |
| CYP2C9 inhibition | - | 0.7017 | 70.17% |
| CYP2C19 inhibition | - | 0.7043 | 70.43% |
| CYP2D6 inhibition | - | 0.9389 | 93.89% |
| CYP1A2 inhibition | + | 0.5307 | 53.07% |
| CYP2C8 inhibition | + | 0.4663 | 46.63% |
| CYP inhibitory promiscuity | - | 0.9601 | 96.01% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5641 | 56.41% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.8946 | 89.46% |
| Skin irritation | + | 0.5354 | 53.54% |
| Skin corrosion | - | 0.9098 | 90.98% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4793 | 47.93% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.5908 | 59.08% |
| skin sensitisation | - | 0.8154 | 81.54% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5808 | 58.08% |
| Acute Oral Toxicity (c) | III | 0.4062 | 40.62% |
| Estrogen receptor binding | + | 0.9044 | 90.44% |
| Androgen receptor binding | + | 0.6130 | 61.30% |
| Thyroid receptor binding | + | 0.5578 | 55.78% |
| Glucocorticoid receptor binding | + | 0.8426 | 84.26% |
| Aromatase binding | + | 0.6505 | 65.05% |
| PPAR gamma | + | 0.6413 | 64.13% |
| Honey bee toxicity | - | 0.7999 | 79.99% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 98.71% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.02% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.34% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.28% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.21% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.53% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.77% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.73% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.06% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.75% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.50% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.50% | 95.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.45% | 92.94% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.97% | 94.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.60% | 94.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.57% | 93.56% |
| CHEMBL5028 | O14672 | ADAM10 | 80.71% | 97.50% |
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 | 162872999 |
| LOTUS | LTS0134153 |
| wikiData | Q105349356 |