6-[2-(1,4-Dihydroxydodeca-2,6-dienyl)cyclopropyl]oxan-2-one
| Internal ID | bd9c5546-1c55-4e4c-bd6e-a1f381cd5d74 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-[2-(1,4-dihydroxydodeca-2,6-dienyl)cyclopropyl]oxan-2-one |
| SMILES (Canonical) | CCCCCC=CCC(C=CC(C1CC1C2CCCC(=O)O2)O)O |
| SMILES (Isomeric) | CCCCCC=CCC(C=CC(C1CC1C2CCCC(=O)O2)O)O |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-15(21)12-13-18(22)16-14-17(16)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3 |
| InChI Key | MYTQAYDWGRSARV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O4 |
| Molecular Weight | 336.50 g/mol |
| Exact Mass | 336.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 6-[2-(1,4-Dihydroxydodeca-2,6-dienyl)cyclopropyl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-14-dihydroxydodeca-26-dienylcyclopropyloxan-2-one.jpg "2D Structure of 6-[2-(1,4-Dihydroxydodeca-2,6-dienyl)cyclopropyl]oxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9635 | 96.35% |
| Caco-2 | - | 0.7049 | 70.49% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7243 | 72.43% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8054 | 80.54% |
| OATP1B3 inhibitior | + | 0.9229 | 92.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6431 | 64.31% |
| P-glycoprotein inhibitior | - | 0.7258 | 72.58% |
| P-glycoprotein substrate | - | 0.6822 | 68.22% |
| CYP3A4 substrate | + | 0.6032 | 60.32% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.6560 | 65.60% |
| CYP2C9 inhibition | - | 0.9178 | 91.78% |
| CYP2C19 inhibition | - | 0.7910 | 79.10% |
| CYP2D6 inhibition | - | 0.9345 | 93.45% |
| CYP1A2 inhibition | - | 0.8626 | 86.26% |
| CYP2C8 inhibition | - | 0.6551 | 65.51% |
| CYP inhibitory promiscuity | - | 0.8866 | 88.66% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9515 | 95.15% |
| Carcinogenicity (trinary) | Non-required | 0.7179 | 71.79% |
| Eye corrosion | - | 0.9844 | 98.44% |
| Eye irritation | - | 0.9495 | 94.95% |
| Skin irritation | - | 0.5676 | 56.76% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.8156 | 81.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5473 | 54.73% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5947 | 59.47% |
| skin sensitisation | - | 0.7809 | 78.09% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5743 | 57.43% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8967 | 89.67% |
| Acute Oral Toxicity (c) | III | 0.5883 | 58.83% |
| Estrogen receptor binding | + | 0.7792 | 77.92% |
| Androgen receptor binding | - | 0.6097 | 60.97% |
| Thyroid receptor binding | - | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.7049 | 70.49% |
| Aromatase binding | - | 0.6489 | 64.89% |
| PPAR gamma | - | 0.5266 | 52.66% |
| Honey bee toxicity | - | 0.9247 | 92.47% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5420 | 54.20% |
| Fish aquatic toxicity | + | 0.9676 | 96.76% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.02% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.85% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.43% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.90% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.05% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.66% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.09% | 96.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 90.80% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.66% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.14% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 86.20% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.22% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.91% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.49% | 99.23% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.72% | 96.37% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.61% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.56% | 98.75% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.93% | 92.88% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.52% | 90.08% |
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 | 72738560 |
| LOTUS | LTS0021236 |
| wikiData | Q105175175 |