2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid
| Internal ID | 6bbd4288-2cbc-4ef6-905b-3df596bc885b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC1=C(C(CCC1)(C)C)CCC2(CCC(OO2)C(C)C(=O)O)C |
| SMILES (Isomeric) | CC1=C(C(CCC1)(C)C)CC[C@@]2(CC[C@@H](OO2)C(C)C(=O)O)C |
| InChI | InChI=1S/C19H32O4/c1-13-7-6-10-18(3,4)15(13)8-11-19(5)12-9-16(22-23-19)14(2)17(20)21/h14,16H,6-12H2,1-5H3,(H,20,21)/t14?,16-,19-/m1/s1 |
| InChI Key | BZZGKSYGAMOYCQ-JDQGPONISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H32O4 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-3r6r-6-methyl-6-2-266-trimethylcyclohexen-1-ylethyldioxan-3-ylpropanoic-acid.jpg "2D Structure of 2-[(3R,6R)-6-methyl-6-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]dioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9282 | 92.82% |
| Caco-2 | + | 0.5652 | 56.52% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7011 | 70.11% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.7970 | 79.70% |
| OATP1B3 inhibitior | + | 0.8739 | 87.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6290 | 62.90% |
| P-glycoprotein inhibitior | - | 0.7441 | 74.41% |
| P-glycoprotein substrate | - | 0.8471 | 84.71% |
| CYP3A4 substrate | + | 0.5887 | 58.87% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8849 | 88.49% |
| CYP3A4 inhibition | - | 0.7586 | 75.86% |
| CYP2C9 inhibition | - | 0.7995 | 79.95% |
| CYP2C19 inhibition | - | 0.8148 | 81.48% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.7622 | 76.22% |
| CYP2C8 inhibition | - | 0.6996 | 69.96% |
| CYP inhibitory promiscuity | - | 0.8519 | 85.19% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8428 | 84.28% |
| Carcinogenicity (trinary) | Non-required | 0.6665 | 66.65% |
| Eye corrosion | - | 0.9837 | 98.37% |
| Eye irritation | - | 0.7987 | 79.87% |
| Skin irritation | - | 0.5616 | 56.16% |
| Skin corrosion | - | 0.9569 | 95.69% |
| Ames mutagenesis | - | 0.7664 | 76.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7151 | 71.51% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5607 | 56.07% |
| skin sensitisation | - | 0.6471 | 64.71% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5521 | 55.21% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7027 | 70.27% |
| Acute Oral Toxicity (c) | III | 0.5427 | 54.27% |
| Estrogen receptor binding | + | 0.7290 | 72.90% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | + | 0.6337 | 63.37% |
| Aromatase binding | + | 0.5369 | 53.69% |
| PPAR gamma | + | 0.5959 | 59.59% |
| Honey bee toxicity | - | 0.9196 | 91.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.9861 | 98.61% |
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 | 95.60% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.52% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.96% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.62% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.00% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.75% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.23% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.11% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.49% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.82% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.30% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 100955415 |
| LOTUS | LTS0251225 |
| wikiData | Q104950774 |