Hentriacontane-10,14,16-trione
| Internal ID | 2b6a0041-caa5-47ce-b322-a9e9c77388a9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones |
| IUPAC Name | hentriacontane-10,14,16-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H58O3/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-25-30(33)28-31(34)27-23-26-29(32)24-21-19-17-10-8-6-4-2/h3-28H2,1-2H3 |
| InChI Key | VDUPVKCNQLSVPK-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H58O3 |
| Molecular Weight | 478.80 g/mol |
| Exact Mass | 478.43859571 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 11.20 |
| Atomic LogP (AlogP) | 9.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 28 |
| 60368-11-8 |
| DTXSID10822134 |
| RefChem:145573 |
| DTXCID00772876 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.6575 | 65.75% |
| Blood Brain Barrier | + | 0.8080 | 80.80% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7231 | 72.31% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9391 | 93.91% |
| OATP1B3 inhibitior | + | 0.9596 | 95.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7495 | 74.95% |
| P-glycoprotein inhibitior | - | 0.5485 | 54.85% |
| P-glycoprotein substrate | - | 0.8500 | 85.00% |
| CYP3A4 substrate | - | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7781 | 77.81% |
| CYP3A4 inhibition | - | 0.9521 | 95.21% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.9249 | 92.49% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | - | 0.5785 | 57.85% |
| CYP2C8 inhibition | - | 0.9652 | 96.52% |
| CYP inhibitory promiscuity | - | 0.9079 | 90.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6323 | 63.23% |
| Carcinogenicity (trinary) | Non-required | 0.7279 | 72.79% |
| Eye corrosion | + | 0.9333 | 93.33% |
| Eye irritation | + | 0.8987 | 89.87% |
| Skin irritation | - | 0.5505 | 55.05% |
| Skin corrosion | - | 0.7436 | 74.36% |
| Ames mutagenesis | - | 0.9800 | 98.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6390 | 63.90% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7049 | 70.49% |
| skin sensitisation | - | 0.8236 | 82.36% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.8425 | 84.25% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | II | 0.4484 | 44.84% |
| Estrogen receptor binding | - | 0.6351 | 63.51% |
| Androgen receptor binding | - | 0.8656 | 86.56% |
| Thyroid receptor binding | - | 0.5912 | 59.12% |
| Glucocorticoid receptor binding | - | 0.6562 | 65.62% |
| Aromatase binding | - | 0.7506 | 75.06% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.9918 | 99.18% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8238 | 82.38% |
| Fish aquatic toxicity | + | 0.8920 | 89.20% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.47% | 83.82% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.13% | 92.08% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.92% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.71% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.67% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.56% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.30% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.00% | 94.33% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 82.75% | 95.93% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.77% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.51% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71400892 |
| LOTUS | LTS0068428 |
| wikiData | Q82804558 |