dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate
| Internal ID | 7935a219-8317-4c33-bd95-1e2ef43e84c6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Cembrane diterpenoids |
| IUPAC Name | dimethyl (1E,3Z,7Z,11S,12R)-11,12-dihydroxy-11-methyl-4-propan-2-ylcyclotetradeca-1,3,7-triene-1,7-dicarboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34O6/c1-15(2)16-8-10-17(20(24)27-4)7-6-14-22(3,26)19(23)13-12-18(11-9-16)21(25)28-5/h7,9,11,15,19,23,26H,6,8,10,12-14H2,1-5H3/b16-9-,17-7-,18-11+/t19-,22+/m1/s1 |
| InChI Key | VRJMJUCQLYGVBY-JITFZGDKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34O6 |
| Molecular Weight | 394.50 g/mol |
| Exact Mass | 394.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9650 | 96.50% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7991 | 79.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | + | 0.8570 | 85.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6821 | 68.21% |
| BSEP inhibitior | + | 0.8550 | 85.50% |
| P-glycoprotein inhibitior | - | 0.5268 | 52.68% |
| P-glycoprotein substrate | - | 0.7217 | 72.17% |
| CYP3A4 substrate | + | 0.6446 | 64.46% |
| CYP2C9 substrate | - | 0.7958 | 79.58% |
| CYP2D6 substrate | - | 0.8837 | 88.37% |
| CYP3A4 inhibition | - | 0.7461 | 74.61% |
| CYP2C9 inhibition | - | 0.7193 | 71.93% |
| CYP2C19 inhibition | - | 0.7521 | 75.21% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | - | 0.7231 | 72.31% |
| CYP2C8 inhibition | - | 0.5996 | 59.96% |
| CYP inhibitory promiscuity | - | 0.9798 | 97.98% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8843 | 88.43% |
| Carcinogenicity (trinary) | Non-required | 0.7101 | 71.01% |
| Eye corrosion | - | 0.9872 | 98.72% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.5612 | 56.12% |
| Skin corrosion | - | 0.9639 | 96.39% |
| Ames mutagenesis | - | 0.7470 | 74.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7013 | 70.13% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6393 | 63.93% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | III | 0.4533 | 45.33% |
| Estrogen receptor binding | + | 0.6877 | 68.77% |
| Androgen receptor binding | - | 0.5454 | 54.54% |
| Thyroid receptor binding | + | 0.6034 | 60.34% |
| Glucocorticoid receptor binding | + | 0.8149 | 81.49% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5206 | 52.06% |
| Honey bee toxicity | - | 0.9006 | 90.06% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9800 | 98.00% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.36% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.69% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.26% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.88% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.62% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.59% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.11% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.88% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.79% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.43% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.19% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.54% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.29% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.47% | 92.62% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.37% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.04% | 94.33% |
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 | 73350687 |
| LOTUS | LTS0266548 |
| wikiData | Q105291806 |