(8R,9R)-9-[(1E,3E,5E)-dodeca-1,3,5-trienyl]-8-hydroxyoxonan-2-one
| Internal ID | 4b068dc9-b82d-4a46-b6d4-936e74481b17 |
| Taxonomy | Organoheterocyclic compounds > Lactones |
| IUPAC Name | (8R,9R)-9-[(1E,3E,5E)-dodeca-1,3,5-trienyl]-8-hydroxyoxonan-2-one |
| SMILES (Canonical) | CCCCCCC=CC=CC=CC1C(CCCCCC(=O)O1)O |
| SMILES (Isomeric) | CCCCCC/C=C/C=C/C=C/[C@@H]1[C@@H](CCCCCC(=O)O1)O |
| InChI | InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19-18(21)15-12-11-14-17-20(22)23-19/h7-10,13,16,18-19,21H,2-6,11-12,14-15,17H2,1H3/b8-7+,10-9+,16-13+/t18-,19-/m1/s1 |
| InChI Key | CAYJKXXFARHARS-JFGIRHKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (8R,9R)-9-[(1E,3E,5E)-dodeca-1,3,5-trienyl]-8-hydroxyoxonan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/8r9r-9-1e3e5e-dodeca-135-trienyl-8-hydroxyoxonan-2-one.jpg "2D Structure of (8R,9R)-9-[(1E,3E,5E)-dodeca-1,3,5-trienyl]-8-hydroxyoxonan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.5611 | 56.11% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4914 | 49.14% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.8561 | 85.61% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6153 | 61.53% |
| P-glycoprotein inhibitior | - | 0.6066 | 60.66% |
| P-glycoprotein substrate | - | 0.7929 | 79.29% |
| CYP3A4 substrate | + | 0.5675 | 56.75% |
| CYP2C9 substrate | - | 0.8503 | 85.03% |
| CYP2D6 substrate | - | 0.8660 | 86.60% |
| CYP3A4 inhibition | - | 0.7724 | 77.24% |
| CYP2C9 inhibition | - | 0.9245 | 92.45% |
| CYP2C19 inhibition | - | 0.6896 | 68.96% |
| CYP2D6 inhibition | - | 0.9524 | 95.24% |
| CYP1A2 inhibition | - | 0.7004 | 70.04% |
| CYP2C8 inhibition | - | 0.7540 | 75.40% |
| CYP inhibitory promiscuity | - | 0.9380 | 93.80% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | - | 0.9415 | 94.15% |
| Eye irritation | - | 0.6362 | 63.62% |
| Skin irritation | + | 0.6835 | 68.35% |
| Skin corrosion | - | 0.7842 | 78.42% |
| Ames mutagenesis | - | 0.8637 | 86.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6538 | 65.38% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6423 | 64.23% |
| skin sensitisation | - | 0.5651 | 56.51% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6003 | 60.03% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7319 | 73.19% |
| Acute Oral Toxicity (c) | III | 0.4430 | 44.30% |
| Estrogen receptor binding | + | 0.7519 | 75.19% |
| Androgen receptor binding | - | 0.6277 | 62.77% |
| Thyroid receptor binding | - | 0.5834 | 58.34% |
| Glucocorticoid receptor binding | - | 0.5539 | 55.39% |
| Aromatase binding | - | 0.6316 | 63.16% |
| PPAR gamma | - | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.9662 | 96.62% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7791 | 77.91% |
| Fish aquatic toxicity | + | 0.9397 | 93.97% |
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 | 98.28% | 98.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 92.36% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.47% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.77% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.88% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.13% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.04% | 91.11% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.68% | 90.08% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.47% | 92.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.33% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.12% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.87% | 95.89% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 83.02% | 98.57% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 82.67% | 86.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.19% | 95.50% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.75% | 90.71% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 81.74% | 91.81% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.47% | 99.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.09% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102465828 |
| LOTUS | LTS0194937 |
| wikiData | Q104952041 |