[(1R,4R,5R,9S,10S,13R,16S)-5-hydroperoxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate
| Internal ID | 976be84c-4cd6-41f2-998d-de80f7885e1a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | [(1R,4R,5R,9S,10S,13R,16S)-5-hydroperoxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate |
| SMILES (Canonical) | CC=C(C)C(=O)OC1C2(CCC3C1(CCC4C3(CCCC4(C)OO)C)C=C2)C |
| SMILES (Isomeric) | C/C=C(\C)/C(=O)O[C@H]1[C@@]2(CC[C@@H]3[C@@]1(CC[C@@H]4[C@]3(CCC[C@@]4(C)OO)C)C=C2)C |
| InChI | InChI=1S/C24H36O4/c1-6-16(2)19(25)27-20-21(3)12-8-18-22(4)10-7-11-23(5,28-26)17(22)9-13-24(18,20)15-14-21/h6,14-15,17-18,20,26H,7-13H2,1-5H3/b16-6+/t17-,18+,20+,21-,22-,23-,24-/m1/s1 |
| InChI Key | GXCUIVKBCLAWCS-KIVZMRSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H36O4 |
| Molecular Weight | 388.50 g/mol |
| Exact Mass | 388.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,4R,5R,9S,10S,13R,16S)-5-hydroperoxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/29775c20-7f4e-11ee-b073-cb18ccb45faa.jpg "2D Structure of [(1R,4R,5R,9S,10S,13R,16S)-5-hydroperoxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl] (E)-2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.7009 | 70.09% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7324 | 73.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8646 | 86.46% |
| OATP1B3 inhibitior | + | 0.8640 | 86.40% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | + | 0.9763 | 97.63% |
| P-glycoprotein inhibitior | - | 0.5403 | 54.03% |
| P-glycoprotein substrate | - | 0.8372 | 83.72% |
| CYP3A4 substrate | + | 0.6482 | 64.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7712 | 77.12% |
| CYP2C9 inhibition | - | 0.7675 | 76.75% |
| CYP2C19 inhibition | - | 0.7892 | 78.92% |
| CYP2D6 inhibition | - | 0.9422 | 94.22% |
| CYP1A2 inhibition | - | 0.6082 | 60.82% |
| CYP2C8 inhibition | - | 0.6609 | 66.09% |
| CYP inhibitory promiscuity | - | 0.8681 | 86.81% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5868 | 58.68% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9603 | 96.03% |
| Skin irritation | + | 0.5692 | 56.92% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6408 | 64.08% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7548 | 75.48% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7237 | 72.37% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7612 | 76.12% |
| Acute Oral Toxicity (c) | III | 0.5654 | 56.54% |
| Estrogen receptor binding | + | 0.8871 | 88.71% |
| Androgen receptor binding | + | 0.6202 | 62.02% |
| Thyroid receptor binding | + | 0.7352 | 73.52% |
| Glucocorticoid receptor binding | + | 0.8544 | 85.44% |
| Aromatase binding | + | 0.8239 | 82.39% |
| PPAR gamma | + | 0.5732 | 57.32% |
| Honey bee toxicity | - | 0.7142 | 71.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6655 | 66.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 95.49% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.31% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.67% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.44% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.16% | 91.19% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.81% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.19% | 94.75% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 82.79% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.42% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.26% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.10% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.69% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.25% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.12% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162903721 |
| LOTUS | LTS0119725 |
| wikiData | Q105152844 |