[6,10-Bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate
| Internal ID | 5d36924e-d7b8-460b-9d9e-e6280ca25c5a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Germacranolides and derivatives |
| IUPAC Name | [6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate |
| SMILES (Canonical) | CC=C(CO)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)CO |
| SMILES (Isomeric) | CC=C(CO)C(=O)OC1CC(=CCCC(=CC2C1C(=C)C(=O)O2)CO)CO |
| InChI | InChI=1S/C20H26O7/c1-3-15(11-23)20(25)27-17-8-14(10-22)6-4-5-13(9-21)7-16-18(17)12(2)19(24)26-16/h3,6-7,16-18,21-23H,2,4-5,8-11H2,1H3 |
| InChI Key | KTIMAJCYRZCUKX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O7 |
| Molecular Weight | 378.40 g/mol |
| Exact Mass | 378.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 0.96 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [6,10-Bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/6c61af00-7f9c-11ee-aa78-b5ba44d2c658.jpg "2D Structure of [6,10-Bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)but-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9508 | 95.08% |
| Caco-2 | - | 0.6979 | 69.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8053 | 80.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8958 | 89.58% |
| OATP1B3 inhibitior | + | 0.9560 | 95.60% |
| MATE1 inhibitior | - | 0.8012 | 80.12% |
| OCT2 inhibitior | - | 0.7070 | 70.70% |
| BSEP inhibitior | - | 0.4865 | 48.65% |
| P-glycoprotein inhibitior | - | 0.6564 | 65.64% |
| P-glycoprotein substrate | - | 0.6607 | 66.07% |
| CYP3A4 substrate | + | 0.6013 | 60.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8868 | 88.68% |
| CYP3A4 inhibition | - | 0.8918 | 89.18% |
| CYP2C9 inhibition | - | 0.8807 | 88.07% |
| CYP2C19 inhibition | - | 0.8262 | 82.62% |
| CYP2D6 inhibition | - | 0.9071 | 90.71% |
| CYP1A2 inhibition | - | 0.6229 | 62.29% |
| CYP2C8 inhibition | - | 0.7166 | 71.66% |
| CYP inhibitory promiscuity | - | 0.8767 | 87.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6786 | 67.86% |
| Eye corrosion | - | 0.9701 | 97.01% |
| Eye irritation | - | 0.8159 | 81.59% |
| Skin irritation | - | 0.7125 | 71.25% |
| Skin corrosion | - | 0.9337 | 93.37% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3738 | 37.38% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8723 | 87.23% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5971 | 59.71% |
| Acute Oral Toxicity (c) | III | 0.5019 | 50.19% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5585 | 55.85% |
| Thyroid receptor binding | - | 0.5829 | 58.29% |
| Glucocorticoid receptor binding | + | 0.5667 | 56.67% |
| Aromatase binding | - | 0.5426 | 54.26% |
| PPAR gamma | - | 0.5541 | 55.41% |
| Honey bee toxicity | - | 0.7208 | 72.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9626 | 96.26% |
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 | 97.17% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.92% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.81% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.40% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.04% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.37% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.76% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.14% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.15% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.03% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163062637 |
| LOTUS | LTS0043239 |
| wikiData | Q105145799 |