(3-Hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-9-yl) 2-methylpropanoate
| Internal ID | a88acab4-5b5a-406c-b0cf-bc80561f44ba |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Sesquiterpene lactones > Eudesmanolides, secoeudesmanolides, and derivatives |
| IUPAC Name | (3-hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-9-yl) 2-methylpropanoate |
| SMILES (Canonical) | CC(C)C(=O)OC1C2C(C(C3(C1C4(CCC3O4)C)C)O)OC(=O)C2=C |
| SMILES (Isomeric) | CC(C)C(=O)OC1C2C(C(C3(C1C4(CCC3O4)C)C)O)OC(=O)C2=C |
| InChI | InChI=1S/C19H26O6/c1-8(2)16(21)23-12-11-9(3)17(22)24-13(11)15(20)19(5)10-6-7-18(4,25-10)14(12)19/h8,10-15,20H,3,6-7H2,1-2,4-5H3 |
| InChI Key | OOFKNDDBPOTQNU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H26O6 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 82.10 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.60 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (3-Hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-9-yl) 2-methylpropanoate](https://plantaedb.com/storage/docs/compounds/2023/11/80f52840-854d-11ee-9350-d3c1caf3bd5e.jpg "2D Structure of (3-Hydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatetracyclo[9.2.1.02,10.04,8]tetradecan-9-yl) 2-methylpropanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9746 | 97.46% |
| Caco-2 | - | 0.5339 | 53.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7405 | 74.05% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8786 | 87.86% |
| OATP1B3 inhibitior | - | 0.4241 | 42.41% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.9319 | 93.19% |
| P-glycoprotein inhibitior | - | 0.7488 | 74.88% |
| P-glycoprotein substrate | - | 0.7483 | 74.83% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8877 | 88.77% |
| CYP3A4 inhibition | - | 0.5864 | 58.64% |
| CYP2C9 inhibition | - | 0.8220 | 82.20% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9247 | 92.47% |
| CYP1A2 inhibition | - | 0.6291 | 62.91% |
| CYP2C8 inhibition | - | 0.7813 | 78.13% |
| CYP inhibitory promiscuity | - | 0.8274 | 82.74% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4028 | 40.28% |
| Eye corrosion | - | 0.9884 | 98.84% |
| Eye irritation | - | 0.9300 | 93.00% |
| Skin irritation | + | 0.5263 | 52.63% |
| Skin corrosion | - | 0.8139 | 81.39% |
| Ames mutagenesis | - | 0.6364 | 63.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5714 | 57.14% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5211 | 52.11% |
| skin sensitisation | - | 0.7229 | 72.29% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5314 | 53.14% |
| Acute Oral Toxicity (c) | III | 0.5563 | 55.63% |
| Estrogen receptor binding | + | 0.8633 | 86.33% |
| Androgen receptor binding | + | 0.6429 | 64.29% |
| Thyroid receptor binding | + | 0.6490 | 64.90% |
| Glucocorticoid receptor binding | + | 0.6353 | 63.53% |
| Aromatase binding | + | 0.5750 | 57.50% |
| PPAR gamma | + | 0.6602 | 66.02% |
| Honey bee toxicity | - | 0.5795 | 57.95% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.98% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.37% | 96.47% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.68% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.67% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.50% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.64% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.73% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.39% | 92.62% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.39% | 97.79% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.92% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.31% | 91.07% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.24% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.51% | 85.30% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.14% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163036344 |
| LOTUS | LTS0045496 |
| wikiData | Q105195342 |