2-[6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoic acid
| Internal ID | 79b98211-eb0f-4a8a-9616-7bca23cffc7d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | 2-[6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoic acid |
| SMILES (Canonical) | CC(C1CCC(OO1)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C(=O)O |
| SMILES (Isomeric) | CC(C1CCC(OO1)(C)CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)C(=O)O |
| InChI | InChI=1S/C24H40O4/c1-18(2)10-7-11-19(3)12-8-13-20(4)14-9-16-24(6)17-15-22(27-28-24)21(5)23(25)26/h10,12,14,21-22H,7-9,11,13,15-17H2,1-6H3,(H,25,26)/b19-12+,20-14+ |
| InChI Key | CJMCHLFTZMZUPT-LCAIAVFMSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H40O4 |
| Molecular Weight | 392.60 g/mol |
| Exact Mass | 392.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of 2-[6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-6-methyl-6-3e7e-4812-trimethyltrideca-3711-trienyldioxan-3-ylpropanoic-acid.jpg "2D Structure of 2-[6-methyl-6-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]dioxan-3-yl]propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9214 | 92.14% |
| Caco-2 | + | 0.5533 | 55.33% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6892 | 68.92% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.8988 | 89.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9356 | 93.56% |
| P-glycoprotein inhibitior | - | 0.4646 | 46.46% |
| P-glycoprotein substrate | - | 0.8669 | 86.69% |
| CYP3A4 substrate | + | 0.5935 | 59.35% |
| CYP2C9 substrate | - | 0.5398 | 53.98% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.7952 | 79.52% |
| CYP2C9 inhibition | - | 0.7677 | 76.77% |
| CYP2C19 inhibition | - | 0.7977 | 79.77% |
| CYP2D6 inhibition | - | 0.9304 | 93.04% |
| CYP1A2 inhibition | - | 0.7107 | 71.07% |
| CYP2C8 inhibition | - | 0.8279 | 82.79% |
| CYP inhibitory promiscuity | - | 0.9184 | 91.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8143 | 81.43% |
| Carcinogenicity (trinary) | Non-required | 0.6519 | 65.19% |
| Eye corrosion | - | 0.9642 | 96.42% |
| Eye irritation | - | 0.8743 | 87.43% |
| Skin irritation | - | 0.5333 | 53.33% |
| Skin corrosion | - | 0.9601 | 96.01% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5476 | 54.76% |
| skin sensitisation | - | 0.5777 | 57.77% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.5234 | 52.34% |
| Estrogen receptor binding | + | 0.6010 | 60.10% |
| Androgen receptor binding | - | 0.6770 | 67.70% |
| Thyroid receptor binding | + | 0.6305 | 63.05% |
| Glucocorticoid receptor binding | - | 0.4640 | 46.40% |
| Aromatase binding | + | 0.5783 | 57.83% |
| PPAR gamma | + | 0.7418 | 74.18% |
| Honey bee toxicity | - | 0.8934 | 89.34% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 95.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.02% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.51% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.79% | 90.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.61% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.66% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.35% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.35% | 97.50% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.72% | 96.77% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.04% | 90.71% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.69% | 92.78% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.60% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
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 | 6037286 |
| LOTUS | LTS0263625 |
| wikiData | Q104961365 |