Methyl 2-(11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl)prop-2-enoate
| Internal ID | e5519426-2c87-4500-81cc-641678f3f019 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | methyl 2-(11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O6/c1-14(18(22)24-5)15-7-12-21(4)16(25-21)8-11-19(2,27-23)9-6-10-20(3)17(13-15)26-20/h6,9,15-17,23H,1,7-8,10-13H2,2-5H3 |
| InChI Key | BFAFHXDINGOVQJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O6 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 80.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 2-(11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/e1cecb30-8140-11ee-83a6-e7a2f4754587.jpg "2D Structure of Methyl 2-(11-hydroperoxy-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-12-en-3-yl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.6660 | 66.60% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6205 | 62.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9065 | 90.65% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.8951 | 89.51% |
| P-glycoprotein inhibitior | - | 0.5194 | 51.94% |
| P-glycoprotein substrate | - | 0.6275 | 62.75% |
| CYP3A4 substrate | + | 0.6760 | 67.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8481 | 84.81% |
| CYP3A4 inhibition | - | 0.6465 | 64.65% |
| CYP2C9 inhibition | - | 0.6906 | 69.06% |
| CYP2C19 inhibition | - | 0.7023 | 70.23% |
| CYP2D6 inhibition | - | 0.9189 | 91.89% |
| CYP1A2 inhibition | + | 0.5468 | 54.68% |
| CYP2C8 inhibition | - | 0.5967 | 59.67% |
| CYP inhibitory promiscuity | - | 0.9488 | 94.88% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8043 | 80.43% |
| Carcinogenicity (trinary) | Non-required | 0.6222 | 62.22% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.9218 | 92.18% |
| Skin irritation | - | 0.6427 | 64.27% |
| Skin corrosion | - | 0.9280 | 92.80% |
| Ames mutagenesis | - | 0.5337 | 53.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7961 | 79.61% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5801 | 58.01% |
| skin sensitisation | - | 0.7113 | 71.13% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.7237 | 72.37% |
| Acute Oral Toxicity (c) | III | 0.5616 | 56.16% |
| Estrogen receptor binding | + | 0.8993 | 89.93% |
| Androgen receptor binding | - | 0.5100 | 51.00% |
| Thyroid receptor binding | + | 0.7577 | 75.77% |
| Glucocorticoid receptor binding | + | 0.8509 | 85.09% |
| Aromatase binding | + | 0.7387 | 73.87% |
| PPAR gamma | + | 0.6867 | 68.67% |
| Honey bee toxicity | - | 0.6986 | 69.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9616 | 96.16% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.19% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.60% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.46% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.58% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.91% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.09% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.55% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.42% | 90.17% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.84% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.23% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.21% | 92.62% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.77% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.05% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.96% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.72% | 97.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.22% | 91.07% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.12% | 96.77% |
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 | 163030788 |
| LOTUS | LTS0078283 |
| wikiData | Q104933839 |