[(1S,2E,8S,10S)-6-(hydroxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] (E)-4-hydroxy-3-methylbut-2-enoate
| Internal ID | 2e3f9698-b842-4914-a4d2-63ecb3301ceb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1S,2E,8S,10S)-6-(hydroxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] (E)-4-hydroxy-3-methylbut-2-enoate |
| SMILES (Canonical) | CC1CC(C2=C(C(=O)OC2=CC3(C(=O)C=C1O3)C)CO)OC(=O)C=C(C)CO |
| SMILES (Isomeric) | C[C@H]1C[C@@H](C\2=C(C(=O)O/C2=C/[C@]3(C(=O)C=C1O3)C)CO)OC(=O)/C=C(\C)/CO |
| InChI | InChI=1S/C20H22O8/c1-10(8-21)4-17(24)26-14-5-11(2)13-6-16(23)20(3,28-13)7-15-18(14)12(9-22)19(25)27-15/h4,6-7,11,14,21-22H,5,8-9H2,1-3H3/b10-4+,15-7+/t11-,14-,20-/m0/s1 |
| InChI Key | DBMGPEMMKIFUBP-FMUWXZMVSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H22O8 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.13146766 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(1S,2E,8S,10S)-6-(hydroxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] (E)-4-hydroxy-3-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3aef0ca0-84ca-11ee-aa64-7bccadd1624c.jpg "2D Structure of [(1S,2E,8S,10S)-6-(hydroxymethyl)-1,10-dimethyl-5,13-dioxo-4,14-dioxatricyclo[9.2.1.03,7]tetradeca-2,6,11-trien-8-yl] (E)-4-hydroxy-3-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9552 | 95.52% |
| Caco-2 | - | 0.5299 | 52.99% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7678 | 76.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8599 | 85.99% |
| OATP1B3 inhibitior | + | 0.8952 | 89.52% |
| MATE1 inhibitior | - | 0.7212 | 72.12% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | - | 0.4792 | 47.92% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6779 | 67.79% |
| CYP2C9 substrate | - | 0.8069 | 80.69% |
| CYP2D6 substrate | - | 0.8926 | 89.26% |
| CYP3A4 inhibition | - | 0.8630 | 86.30% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.8786 | 87.86% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8370 | 83.70% |
| CYP2C8 inhibition | + | 0.4800 | 48.00% |
| CYP inhibitory promiscuity | - | 0.9069 | 90.69% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9143 | 91.43% |
| Carcinogenicity (trinary) | Danger | 0.4804 | 48.04% |
| Eye corrosion | - | 0.9793 | 97.93% |
| Eye irritation | - | 0.8975 | 89.75% |
| Skin irritation | - | 0.6903 | 69.03% |
| Skin corrosion | - | 0.9446 | 94.46% |
| Ames mutagenesis | + | 0.5176 | 51.76% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4701 | 47.01% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5051 | 50.51% |
| skin sensitisation | - | 0.8094 | 80.94% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.4747 | 47.47% |
| Acute Oral Toxicity (c) | III | 0.5371 | 53.71% |
| Estrogen receptor binding | + | 0.7592 | 75.92% |
| Androgen receptor binding | + | 0.7548 | 75.48% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | + | 0.8724 | 87.24% |
| Aromatase binding | + | 0.6433 | 64.33% |
| PPAR gamma | + | 0.6915 | 69.15% |
| Honey bee toxicity | - | 0.7040 | 70.40% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8323 | 83.23% |
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 | 98.04% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.91% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.58% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.30% | 82.69% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.14% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.29% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.61% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.99% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.90% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.70% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.32% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.28% | 91.07% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.78% | 90.17% |
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 | 163012902 |
| LOTUS | LTS0145257 |
| wikiData | Q104974549 |