6,8-Heneicosadien-11-one
| Internal ID | 67dfec8e-7ccb-44ab-84d8-7dd0b4641d0f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | henicosa-6,8-dien-11-one |
| SMILES (Canonical) | CCCCCCCCCCC(=O)CC=CC=CCCCCC |
| SMILES (Isomeric) | CCCCCCCCCCC(=O)CC=CC=CCCCCC |
| InChI | InChI=1S/C21H38O/c1-3-5-7-9-11-13-15-17-19-21(22)20-18-16-14-12-10-8-6-4-2/h11,13,15,17H,3-10,12,14,16,18-20H2,1-2H3 |
| InChI Key | OOYMTGLPPRCUKK-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H38O |
| Molecular Weight | 306.50 g/mol |
| Exact Mass | 306.292265831 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 7.17 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.7646 | 76.46% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Plasma membrane | 0.5009 | 50.09% |
| OATP2B1 inhibitior | - | 0.8536 | 85.36% |
| OATP1B1 inhibitior | + | 0.8300 | 83.00% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.7247 | 72.47% |
| P-glycoprotein inhibitior | - | 0.7271 | 72.71% |
| P-glycoprotein substrate | - | 0.9256 | 92.56% |
| CYP3A4 substrate | - | 0.6094 | 60.94% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9462 | 94.62% |
| CYP2C19 inhibition | - | 0.9536 | 95.36% |
| CYP2D6 inhibition | - | 0.9533 | 95.33% |
| CYP1A2 inhibition | + | 0.7766 | 77.66% |
| CYP2C8 inhibition | - | 0.8598 | 85.98% |
| CYP inhibitory promiscuity | - | 0.7751 | 77.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7313 | 73.13% |
| Eye corrosion | + | 0.9484 | 94.84% |
| Eye irritation | + | 0.9229 | 92.29% |
| Skin irritation | + | 0.7936 | 79.36% |
| Skin corrosion | - | 0.9580 | 95.80% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7218 | 72.18% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5288 | 52.88% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5126 | 51.26% |
| Acute Oral Toxicity (c) | III | 0.7050 | 70.50% |
| Estrogen receptor binding | - | 0.6177 | 61.77% |
| Androgen receptor binding | - | 0.6467 | 64.67% |
| Thyroid receptor binding | + | 0.6317 | 63.17% |
| Glucocorticoid receptor binding | - | 0.6720 | 67.20% |
| Aromatase binding | - | 0.7453 | 74.53% |
| PPAR gamma | + | 0.7341 | 73.41% |
| Honey bee toxicity | - | 0.9821 | 98.21% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.9353 | 93.53% |
| Fish aquatic toxicity | + | 0.9185 | 91.85% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.44% | 89.63% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.89% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.84% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.10% | 85.94% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.55% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.58% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.35% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 84.39% | 97.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 83.65% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.88% | 90.17% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.31% | 92.86% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.30% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 54161819 |
| LOTUS | LTS0087229 |
| wikiData | Q105195814 |