untenone A
| Internal ID | 911a5bde-3872-4135-9c3b-b8877ea88119 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds |
| IUPAC Name | methyl (1S,2S)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate |
| SMILES (Canonical) | CCCCCCCCCCCCCCCCC1(C=CC(=O)C1C(=O)OC)O |
| SMILES (Isomeric) | CCCCCCCCCCCCCCCC[C@@]1(C=CC(=O)[C@H]1C(=O)OC)O |
| InChI | InChI=1S/C23H40O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-23(26)19-17-20(24)21(23)22(25)27-2/h17,19,21,26H,3-16,18H2,1-2H3/t21-,23-/m0/s1 |
| InChI Key | KWZRXBBTMLZDDX-GMAHTHKFSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C23H40O4 |
| Molecular Weight | 380.60 g/mol |
| Exact Mass | 380.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 5.52 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 16 |
| CHEMBL366792 |
| DTXSID901144278 |
| BDBM50143526 |
| 155899-67-5 |
| methyl (1S,2S)-2-hexadecyl-2-hydroxy-5-oxocyclopent-3-ene-1-carboxylate |
| rel-Methyl (1R,2R)-2-hexadecyl-2-hydroxy-5-oxo-3-cyclopentene-1-carboxylate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9818 | 98.18% |
| Caco-2 | - | 0.5628 | 56.28% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8359 | 83.59% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9245 | 92.45% |
| OATP1B3 inhibitior | + | 0.9013 | 90.13% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.4909 | 49.09% |
| P-glycoprotein inhibitior | - | 0.5716 | 57.16% |
| P-glycoprotein substrate | - | 0.6349 | 63.49% |
| CYP3A4 substrate | + | 0.5478 | 54.78% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9005 | 90.05% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.8831 | 88.31% |
| CYP2C19 inhibition | - | 0.8508 | 85.08% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.8771 | 87.71% |
| CYP2C8 inhibition | - | 0.8394 | 83.94% |
| CYP inhibitory promiscuity | - | 0.9642 | 96.42% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.7087 | 70.87% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.6497 | 64.97% |
| Skin irritation | - | 0.5366 | 53.66% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7030 | 70.30% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5972 | 59.72% |
| skin sensitisation | - | 0.8269 | 82.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5876 | 58.76% |
| Acute Oral Toxicity (c) | II | 0.6574 | 65.74% |
| Estrogen receptor binding | + | 0.6561 | 65.61% |
| Androgen receptor binding | - | 0.4907 | 49.07% |
| Thyroid receptor binding | + | 0.5743 | 57.43% |
| Glucocorticoid receptor binding | + | 0.6095 | 60.95% |
| Aromatase binding | - | 0.7637 | 76.37% |
| PPAR gamma | + | 0.7277 | 72.77% |
| Honey bee toxicity | - | 0.9682 | 96.82% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.8012 | 80.12% |
| Fish aquatic toxicity | + | 0.9780 | 97.80% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.93% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.06% | 94.45% |
| CHEMBL240 | Q12809 | HERG | 91.87% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.34% | 99.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.84% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.21% | 96.90% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.74% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.65% | 91.81% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 80.60% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11014401 |
| LOTUS | LTS0015842 |
| wikiData | Q105147233 |