6-[2-(3,4-Dihydroxydodeca-1,6-dienyl)cyclopropyl]oxan-2-one
| Internal ID | 39d3bdd0-0a8c-40a8-a8d0-4472dc013b08 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | 6-[2-(3,4-dihydroxydodeca-1,6-dienyl)cyclopropyl]oxan-2-one |
| SMILES (Canonical) | CCCCCC=CCC(C(C=CC1CC1C2CCCC(=O)O2)O)O |
| SMILES (Isomeric) | CCCCCC=CCC(C(C=CC1CC1C2CCCC(=O)O2)O)O |
| InChI | InChI=1S/C20H32O4/c1-2-3-4-5-6-7-9-17(21)18(22)13-12-15-14-16(15)19-10-8-11-20(23)24-19/h6-7,12-13,15-19,21-22H,2-5,8-11,14H2,1H3 |
| InChI Key | GUCRVQJMZMFWEY-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-(3,4-Dihydroxydodeca-1,6-dienyl)cyclopropyl]oxan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/6-2-34-dihydroxydodeca-16-dienylcyclopropyloxan-2-one.jpg "2D Structure of 6-[2-(3,4-Dihydroxydodeca-1,6-dienyl)cyclopropyl]oxan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9399 | 93.99% |
| Caco-2 | - | 0.7108 | 71.08% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6783 | 67.83% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8131 | 81.31% |
| OATP1B3 inhibitior | + | 0.9199 | 91.99% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7138 | 71.38% |
| P-glycoprotein inhibitior | - | 0.7422 | 74.22% |
| P-glycoprotein substrate | - | 0.6543 | 65.43% |
| CYP3A4 substrate | + | 0.6126 | 61.26% |
| CYP2C9 substrate | - | 0.8456 | 84.56% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.8338 | 83.38% |
| CYP2C9 inhibition | - | 0.9266 | 92.66% |
| CYP2C19 inhibition | - | 0.8036 | 80.36% |
| CYP2D6 inhibition | - | 0.9356 | 93.56% |
| CYP1A2 inhibition | - | 0.8687 | 86.87% |
| CYP2C8 inhibition | - | 0.6639 | 66.39% |
| CYP inhibitory promiscuity | - | 0.9589 | 95.89% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7228 | 72.28% |
| Eye corrosion | - | 0.9822 | 98.22% |
| Eye irritation | - | 0.9404 | 94.04% |
| Skin irritation | - | 0.5971 | 59.71% |
| Skin corrosion | - | 0.9095 | 90.95% |
| Ames mutagenesis | - | 0.7656 | 76.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3960 | 39.60% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.7587 | 75.87% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8355 | 83.55% |
| Acute Oral Toxicity (c) | III | 0.5762 | 57.62% |
| Estrogen receptor binding | + | 0.7500 | 75.00% |
| Androgen receptor binding | - | 0.5293 | 52.93% |
| Thyroid receptor binding | - | 0.6434 | 64.34% |
| Glucocorticoid receptor binding | + | 0.7095 | 70.95% |
| Aromatase binding | - | 0.7416 | 74.16% |
| PPAR gamma | - | 0.5265 | 52.65% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5647 | 56.47% |
| Fish aquatic toxicity | + | 0.9559 | 95.59% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.76% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.00% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.49% | 97.09% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 91.34% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.76% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.19% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.32% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 88.00% | 100.00% |
| CHEMBL240 | Q12809 | HERG | 86.95% | 89.76% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 85.17% | 98.75% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.30% | 97.29% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 83.63% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.31% | 99.23% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.65% | 92.88% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.29% | 96.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.94% | 85.94% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.56% | 90.71% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.52% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85094538 |
| LOTUS | LTS0248089 |
| wikiData | Q105020009 |