methyl (2R)-2-[(3S,6R)-6-[(4S)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhexyl]-6-methyldioxan-3-yl]propanoate
| Internal ID | bb3cfaa4-454f-4874-982d-892be8aede0f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (2R)-2-[(3S,6R)-6-[(4S)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhexyl]-6-methyldioxan-3-yl]propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H44O4/c1-18(12-13-21-19(2)11-9-15-24(21,4)5)10-8-16-25(6)17-14-22(28-29-25)20(3)23(26)27-7/h18,20-22H,2,8-17H2,1,3-7H3/t18-,20+,21+,22-,25+/m0/s1 |
| InChI Key | QBFWTWXSXJFPRL-QYAASCMMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H44O4 |
| Molecular Weight | 408.60 g/mol |
| Exact Mass | 408.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.63 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of methyl (2R)-2-[(3S,6R)-6-[(4S)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhexyl]-6-methyldioxan-3-yl]propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/29278a90-8625-11ee-837d-97158c6d995e.jpg "2D Structure of methyl (2R)-2-[(3S,6R)-6-[(4S)-6-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-4-methylhexyl]-6-methyldioxan-3-yl]propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9586 | 95.86% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8727 | 87.27% |
| OATP1B3 inhibitior | + | 0.8510 | 85.10% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6252 | 62.52% |
| P-glycoprotein inhibitior | - | 0.4634 | 46.34% |
| P-glycoprotein substrate | - | 0.5356 | 53.56% |
| CYP3A4 substrate | + | 0.6717 | 67.17% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.6073 | 60.73% |
| CYP2C9 inhibition | - | 0.7256 | 72.56% |
| CYP2C19 inhibition | - | 0.6683 | 66.83% |
| CYP2D6 inhibition | - | 0.9379 | 93.79% |
| CYP1A2 inhibition | - | 0.6962 | 69.62% |
| CYP2C8 inhibition | + | 0.4828 | 48.28% |
| CYP inhibitory promiscuity | - | 0.7000 | 70.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8028 | 80.28% |
| Carcinogenicity (trinary) | Non-required | 0.6564 | 65.64% |
| Eye corrosion | - | 0.9740 | 97.40% |
| Eye irritation | - | 0.8263 | 82.63% |
| Skin irritation | - | 0.6589 | 65.89% |
| Skin corrosion | - | 0.9726 | 97.26% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6109 | 61.09% |
| skin sensitisation | - | 0.6828 | 68.28% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7272 | 72.72% |
| Acute Oral Toxicity (c) | III | 0.5615 | 56.15% |
| Estrogen receptor binding | + | 0.5775 | 57.75% |
| Androgen receptor binding | + | 0.5317 | 53.17% |
| Thyroid receptor binding | + | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.6828 | 68.28% |
| Aromatase binding | - | 0.5107 | 51.07% |
| PPAR gamma | + | 0.5638 | 56.38% |
| Honey bee toxicity | - | 0.8460 | 84.60% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.22% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.54% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.68% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.77% | 94.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.15% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.98% | 92.62% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.83% | 95.50% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.43% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.42% | 99.17% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.88% | 92.88% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.50% | 91.19% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.83% | 89.05% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.83% | 97.50% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.75% | 95.71% |
| CHEMBL5028 | O14672 | ADAM10 | 82.38% | 97.50% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.52% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.01% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.11% | 93.03% |
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 | 162870380 |
| LOTUS | LTS0090534 |
| wikiData | Q105217772 |