(5-Formyl-6-hydroxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl) 2-methylbut-2-enoate
| Internal ID | 1e8bb3c8-4e67-4a4f-abb7-34d370fe3d6a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (5-formyl-6-hydroxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl) 2-methylbut-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O4/c1-6-16(2)20(28)29-21-22(3)10-7-18-23(4)11-9-19(27)24(5,15-26)17(23)8-12-25(18,21)14-13-22/h6,13-15,17-19,21,27H,7-12H2,1-5H3 |
| InChI Key | KEMRJMGCJAQUAX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O4 |
| Molecular Weight | 400.50 g/mol |
| Exact Mass | 400.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (5-Formyl-6-hydroxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl) 2-methylbut-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/3402e560-8614-11ee-8684-d374c2abd811.jpg "2D Structure of (5-Formyl-6-hydroxy-5,9,13-trimethyl-16-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl) 2-methylbut-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5951 | 59.51% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7902 | 79.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8977 | 89.77% |
| OATP1B3 inhibitior | + | 0.8269 | 82.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6874 | 68.74% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.5727 | 57.27% |
| P-glycoprotein substrate | - | 0.7596 | 75.96% |
| CYP3A4 substrate | + | 0.6649 | 66.49% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8707 | 87.07% |
| CYP3A4 inhibition | - | 0.8378 | 83.78% |
| CYP2C9 inhibition | - | 0.7487 | 74.87% |
| CYP2C19 inhibition | - | 0.7755 | 77.55% |
| CYP2D6 inhibition | - | 0.9663 | 96.63% |
| CYP1A2 inhibition | - | 0.6350 | 63.50% |
| CYP2C8 inhibition | - | 0.7694 | 76.94% |
| CYP inhibitory promiscuity | - | 0.9563 | 95.63% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5823 | 58.23% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9559 | 95.59% |
| Skin irritation | + | 0.6997 | 69.97% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.6354 | 63.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6579 | 65.79% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6209 | 62.09% |
| skin sensitisation | - | 0.7955 | 79.55% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7120 | 71.20% |
| Acute Oral Toxicity (c) | I | 0.2980 | 29.80% |
| Estrogen receptor binding | + | 0.9125 | 91.25% |
| Androgen receptor binding | + | 0.6110 | 61.10% |
| Thyroid receptor binding | + | 0.7578 | 75.78% |
| Glucocorticoid receptor binding | + | 0.8362 | 83.62% |
| Aromatase binding | + | 0.7626 | 76.26% |
| PPAR gamma | + | 0.6221 | 62.21% |
| Honey bee toxicity | - | 0.6632 | 66.32% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6955 | 69.55% |
| Fish aquatic toxicity | + | 0.9966 | 99.66% |
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 | 95.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.85% | 94.45% |
| CHEMBL5408 | Q9UHD2 | Serine/threonine-protein kinase TBK1 | 87.89% | 90.48% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.68% | 89.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.81% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.64% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.89% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.62% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.94% | 85.30% |
| CHEMBL5028 | O14672 | ADAM10 | 81.50% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.47% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.79% | 98.95% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.59% | 91.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162917549 |
| LOTUS | LTS0197761 |
| wikiData | Q105140051 |