(8R)-8-[(1R,2R)-2-[(1E,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxocan-2-one
| Internal ID | e374885c-dd55-48c9-a8a3-dcf5a19b36c5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (8R)-8-[(1R,2R)-2-[(1E,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxocan-2-one |
| SMILES (Canonical) | CCCCCC=CCC(C(C=CC1CC1C2CCCCCC(=O)O2)O)O |
| SMILES (Isomeric) | CCCCC/C=C\CC(C(/C=C/[C@H]1C[C@H]1[C@H]2CCCCCC(=O)O2)O)O |
| InChI | InChI=1S/C22H36O4/c1-2-3-4-5-6-8-11-19(23)20(24)15-14-17-16-18(17)21-12-9-7-10-13-22(25)26-21/h6,8,14-15,17-21,23-24H,2-5,7,9-13,16H2,1H3/b8-6-,15-14+/t17-,18+,19?,20?,21+/m0/s1 |
| InChI Key | WNTDPCKCELJDEM-PVHSFDCGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H36O4 |
| Molecular Weight | 364.50 g/mol |
| Exact Mass | 364.26135963 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of (8R)-8-[(1R,2R)-2-[(1E,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxocan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/solandelactone-i.jpg "2D Structure of (8R)-8-[(1R,2R)-2-[(1E,6Z)-3,4-dihydroxydodeca-1,6-dienyl]cyclopropyl]oxocan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9749 | 97.49% |
| Caco-2 | - | 0.7536 | 75.36% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5702 | 57.02% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.8305 | 83.05% |
| OATP1B3 inhibitior | + | 0.9348 | 93.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8037 | 80.37% |
| BSEP inhibitior | - | 0.7148 | 71.48% |
| P-glycoprotein inhibitior | - | 0.6785 | 67.85% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.6232 | 62.32% |
| CYP2C9 substrate | - | 0.8456 | 84.56% |
| CYP2D6 substrate | - | 0.8668 | 86.68% |
| CYP3A4 inhibition | - | 0.7322 | 73.22% |
| CYP2C9 inhibition | - | 0.9019 | 90.19% |
| CYP2C19 inhibition | - | 0.7592 | 75.92% |
| CYP2D6 inhibition | - | 0.9375 | 93.75% |
| CYP1A2 inhibition | - | 0.7283 | 72.83% |
| CYP2C8 inhibition | - | 0.5721 | 57.21% |
| CYP inhibitory promiscuity | - | 0.9525 | 95.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6979 | 69.79% |
| Eye corrosion | - | 0.9798 | 97.98% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.5786 | 57.86% |
| Skin corrosion | - | 0.9006 | 90.06% |
| Ames mutagenesis | - | 0.7856 | 78.56% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4090 | 40.90% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.5448 | 54.48% |
| skin sensitisation | - | 0.7340 | 73.40% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8961 | 89.61% |
| Acute Oral Toxicity (c) | III | 0.4963 | 49.63% |
| Estrogen receptor binding | + | 0.7455 | 74.55% |
| Androgen receptor binding | - | 0.5086 | 50.86% |
| Thyroid receptor binding | - | 0.6491 | 64.91% |
| Glucocorticoid receptor binding | + | 0.6589 | 65.89% |
| Aromatase binding | - | 0.7503 | 75.03% |
| PPAR gamma | - | 0.5744 | 57.44% |
| Honey bee toxicity | - | 0.9249 | 92.49% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5247 | 52.47% |
| Fish aquatic toxicity | + | 0.9649 | 96.49% |
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 | 98.45% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 94.21% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.92% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.74% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.29% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.24% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.45% | 96.38% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.08% | 85.94% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 88.90% | 92.88% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.41% | 95.56% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 88.00% | 98.57% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.69% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.01% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.63% | 92.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.43% | 92.62% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.92% | 97.29% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.83% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.30% | 98.75% |
| CHEMBL240 | Q12809 | HERG | 82.84% | 89.76% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.70% | 95.50% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 81.21% | 96.00% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.06% | 100.00% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 80.99% | 96.09% |
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 | 132560775 |
| LOTUS | LTS0033155 |
| wikiData | Q105309291 |