(1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2,3-dimethyloxirane-2-carboxylate
| Internal ID | a2bed849-e1b3-4ce8-b0f6-0315913ee3b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | (1,12-dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2,3-dimethyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O8/c1-9-6-12-15(10(2)16(22)25-12)13(26-17(23)19(5)11(3)27-19)7-18(4)14(21)8-20(9,24)28-18/h6,11-15,21,24H,2,7-8H2,1,3-5H3 |
| InChI Key | LNRVVOBVXXPDNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2,3-dimethyloxirane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/cfbe70e0-879d-11ee-a56e-991d23495b52.jpg "2D Structure of (1,12-Dihydroxy-2,11-dimethyl-7-methylidene-6-oxo-5,14-dioxatricyclo[9.2.1.04,8]tetradec-2-en-9-yl) 2,3-dimethyloxirane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.5537 | 55.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5161 | 51.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8995 | 89.95% |
| P-glycoprotein inhibitior | - | 0.5981 | 59.81% |
| P-glycoprotein substrate | - | 0.5784 | 57.84% |
| CYP3A4 substrate | + | 0.6786 | 67.86% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.7870 | 78.70% |
| CYP2C19 inhibition | - | 0.8238 | 82.38% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7134 | 71.34% |
| CYP2C8 inhibition | - | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5185 | 51.85% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9329 | 93.29% |
| Skin irritation | - | 0.5714 | 57.14% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4829 | 48.29% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | - | 0.8061 | 80.61% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6002 | 60.02% |
| Acute Oral Toxicity (c) | II | 0.3045 | 30.45% |
| Estrogen receptor binding | + | 0.8452 | 84.52% |
| Androgen receptor binding | + | 0.5846 | 58.46% |
| Thyroid receptor binding | + | 0.6367 | 63.67% |
| Glucocorticoid receptor binding | + | 0.7447 | 74.47% |
| Aromatase binding | + | 0.6314 | 63.14% |
| PPAR gamma | + | 0.6436 | 64.36% |
| Honey bee toxicity | - | 0.7766 | 77.66% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.02% | 83.82% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.79% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.65% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.56% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.38% | 95.56% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 88.43% | 97.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.17% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.58% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.35% | 91.07% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.13% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.26% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.95% | 89.63% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.60% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.60% | 97.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.51% | 93.03% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.45% | 94.00% |
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 | 162993120 |
| LOTUS | LTS0150465 |
| wikiData | Q105154457 |