Henicosane-10,12-dione
| Internal ID | 683ac0ea-a8a2-478e-b3fd-390373e4fb96 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > 1,3-dicarbonyl compounds > Beta-diketones |
| IUPAC Name | henicosane-10,12-dione |
| SMILES (Canonical) | CCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
| SMILES (Isomeric) | CCCCCCCCCC(=O)CC(=O)CCCCCCCCC |
| InChI | InChI=1S/C21H40O2/c1-3-5-7-9-11-13-15-17-20(22)19-21(23)18-16-14-12-10-8-6-4-2/h3-19H2,1-2H3 |
| InChI Key | MQJILNQGWWHNQQ-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H40O2 |
| Molecular Weight | 324.50 g/mol |
| Exact Mass | 324.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 18 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7342 | 73.42% |
| Blood Brain Barrier | + | 0.9580 | 95.80% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6003 | 60.03% |
| OATP2B1 inhibitior | - | 0.8473 | 84.73% |
| OATP1B1 inhibitior | + | 0.9417 | 94.17% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6262 | 62.62% |
| P-glycoprotein inhibitior | - | 0.7634 | 76.34% |
| P-glycoprotein substrate | - | 0.8847 | 88.47% |
| CYP3A4 substrate | - | 0.7051 | 70.51% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.7781 | 77.81% |
| CYP3A4 inhibition | - | 0.9506 | 95.06% |
| CYP2C9 inhibition | - | 0.9011 | 90.11% |
| CYP2C19 inhibition | - | 0.9223 | 92.23% |
| CYP2D6 inhibition | - | 0.9248 | 92.48% |
| CYP1A2 inhibition | + | 0.5549 | 55.49% |
| CYP2C8 inhibition | - | 0.9764 | 97.64% |
| CYP inhibitory promiscuity | - | 0.9034 | 90.34% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.7369 | 73.69% |
| Eye corrosion | + | 0.9663 | 96.63% |
| Eye irritation | + | 0.9816 | 98.16% |
| Skin irritation | + | 0.5813 | 58.13% |
| Skin corrosion | - | 0.7566 | 75.66% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4075 | 40.75% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6924 | 69.24% |
| skin sensitisation | - | 0.7160 | 71.60% |
| Respiratory toxicity | - | 0.9889 | 98.89% |
| Reproductive toxicity | - | 0.8425 | 84.25% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.6175 | 61.75% |
| Acute Oral Toxicity (c) | II | 0.4510 | 45.10% |
| Estrogen receptor binding | - | 0.8515 | 85.15% |
| Androgen receptor binding | - | 0.8939 | 89.39% |
| Thyroid receptor binding | - | 0.5957 | 59.57% |
| Glucocorticoid receptor binding | - | 0.8881 | 88.81% |
| Aromatase binding | - | 0.7780 | 77.80% |
| PPAR gamma | - | 0.5140 | 51.40% |
| Honey bee toxicity | - | 0.9938 | 99.38% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.8338 | 83.38% |
| Fish aquatic toxicity | + | 0.8337 | 83.37% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.66% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.33% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.26% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.63% | 98.95% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.25% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.13% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.37% | 97.29% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.43% | 95.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.36% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.81% | 98.03% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.00% | 94.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.77% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.47% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21422591 |
| LOTUS | LTS0171651 |
| wikiData | Q105170045 |