Dendronpholide E
| Internal ID | 44ef073a-d690-4301-90f9-ae98de706fb8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | ethyl 2-[(1R,3S,4E,7E,12R)-3,12-dihydroxy-4,8,12-trimethyl-11-oxocyclotetradeca-4,7-dien-1-yl]prop-2-enoate |
| SMILES (Canonical) | CCOC(=O)C(=C)C1CCC(C(=O)CCC(=CCC=C(C(C1)O)C)C)(C)O |
| SMILES (Isomeric) | CCOC(=O)C(=C)[C@@H]1CC[C@@](C(=O)CC/C(=C/C/C=C(/[C@H](C1)O)\C)/C)(C)O |
| InChI | InChI=1S/C22H34O5/c1-6-27-21(25)17(4)18-12-13-22(5,26)20(24)11-10-15(2)8-7-9-16(3)19(23)14-18/h8-9,18-19,23,26H,4,6-7,10-14H2,1-3,5H3/b15-8+,16-9+/t18-,19+,22-/m1/s1 |
| InChI Key | DDVQLQBZUYJIOQ-OJCJVJNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O5 |
| Molecular Weight | 378.50 g/mol |
| Exact Mass | 378.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 3.65 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9830 | 98.30% |
| Caco-2 | + | 0.6477 | 64.77% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8562 | 85.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9252 | 92.52% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6775 | 67.75% |
| BSEP inhibitior | + | 0.8885 | 88.85% |
| P-glycoprotein inhibitior | - | 0.5669 | 56.69% |
| P-glycoprotein substrate | - | 0.7167 | 71.67% |
| CYP3A4 substrate | + | 0.6698 | 66.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8892 | 88.92% |
| CYP3A4 inhibition | + | 0.5313 | 53.13% |
| CYP2C9 inhibition | - | 0.8149 | 81.49% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.8919 | 89.19% |
| CYP1A2 inhibition | - | 0.8533 | 85.33% |
| CYP2C8 inhibition | - | 0.6592 | 65.92% |
| CYP inhibitory promiscuity | - | 0.9202 | 92.02% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.8898 | 88.98% |
| Skin irritation | - | 0.5290 | 52.90% |
| Skin corrosion | - | 0.9698 | 96.98% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3648 | 36.48% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5920 | 59.20% |
| skin sensitisation | - | 0.8124 | 81.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.6268 | 62.68% |
| Acute Oral Toxicity (c) | III | 0.5452 | 54.52% |
| Estrogen receptor binding | + | 0.7593 | 75.93% |
| Androgen receptor binding | - | 0.5064 | 50.64% |
| Thyroid receptor binding | + | 0.5355 | 53.55% |
| Glucocorticoid receptor binding | + | 0.8103 | 81.03% |
| Aromatase binding | - | 0.5449 | 54.49% |
| PPAR gamma | + | 0.5599 | 55.99% |
| Honey bee toxicity | - | 0.8430 | 84.30% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.99% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.72% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.50% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.08% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.98% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 88.45% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.06% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.31% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.46% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.71% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.11% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.78% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.30% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102395381 |
| LOTUS | LTS0123069 |
| wikiData | Q104976933 |