(2S,4Z)-2-[(1R,2S)-2-[(1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one
| Internal ID | 53690a89-4a8c-4486-a4e4-d24a830fade4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (2S,4Z)-2-[(1R,2S)-2-[(1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O4/c1-2-3-6-9-15(21)12-13-18(22)16-14-17(16)19-10-7-4-5-8-11-20(23)24-19/h3-4,6-7,12-13,15-19,21-22H,2,5,8-11,14H2,1H3/b6-3-,7-4-,13-12+/t15-,16+,17-,18-,19+/m1/s1 |
| InChI Key | BTDSTEQIFQUGOV-UPUQACTPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S,4Z)-2-[(1R,2S)-2-[(1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one](https://plantaedb.com/storage/docs/compounds/2023/11/e109e8d0-8594-11ee-ad7f-636dfb6be10c.jpg "2D Structure of (2S,4Z)-2-[(1R,2S)-2-[(1R,2E,4R,6Z)-1,4-dihydroxynona-2,6-dienyl]cyclopropyl]-3,6,7,8-tetrahydro-2H-oxonin-9-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9710 | 97.10% |
| Caco-2 | - | 0.6435 | 64.35% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7399 | 73.99% |
| OATP2B1 inhibitior | - | 0.8575 | 85.75% |
| OATP1B1 inhibitior | + | 0.8595 | 85.95% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7787 | 77.87% |
| BSEP inhibitior | - | 0.4513 | 45.13% |
| P-glycoprotein inhibitior | - | 0.8119 | 81.19% |
| P-glycoprotein substrate | - | 0.7241 | 72.41% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 0.8537 | 85.37% |
| CYP2D6 substrate | - | 0.8640 | 86.40% |
| CYP3A4 inhibition | - | 0.7580 | 75.80% |
| CYP2C9 inhibition | - | 0.8936 | 89.36% |
| CYP2C19 inhibition | - | 0.8047 | 80.47% |
| CYP2D6 inhibition | - | 0.9401 | 94.01% |
| CYP1A2 inhibition | - | 0.8128 | 81.28% |
| CYP2C8 inhibition | - | 0.7519 | 75.19% |
| CYP inhibitory promiscuity | - | 0.8692 | 86.92% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6390 | 63.90% |
| Eye corrosion | - | 0.9758 | 97.58% |
| Eye irritation | - | 0.9737 | 97.37% |
| Skin irritation | - | 0.6894 | 68.94% |
| Skin corrosion | - | 0.9196 | 91.96% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5184 | 51.84% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5033 | 50.33% |
| skin sensitisation | - | 0.7614 | 76.14% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7045 | 70.45% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9046 | 90.46% |
| Acute Oral Toxicity (c) | III | 0.6483 | 64.83% |
| Estrogen receptor binding | + | 0.7293 | 72.93% |
| Androgen receptor binding | - | 0.7223 | 72.23% |
| Thyroid receptor binding | - | 0.5402 | 54.02% |
| Glucocorticoid receptor binding | + | 0.6780 | 67.80% |
| Aromatase binding | - | 0.5902 | 59.02% |
| PPAR gamma | - | 0.5662 | 56.62% |
| Honey bee toxicity | - | 0.8548 | 85.48% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8779 | 87.79% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.71% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.53% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.95% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.71% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.24% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.26% | 99.17% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.54% | 85.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.21% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.21% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.11% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.23% | 99.23% |
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 | 101915913 |
| LOTUS | LTS0087406 |
| wikiData | Q104945546 |