(5Z,7E,9)-decatrien-2-one
| Internal ID | b7c4f302-3337-4ccf-b2c2-574e54e78283 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (5E,7E)-deca-5,7,9-trien-2-one |
| SMILES (Canonical) | CC(=O)CCC=CC=CC=C |
| SMILES (Isomeric) | CC(=O)CC/C=C/C=C/C=C |
| InChI | InChI=1S/C10H14O/c1-3-4-5-6-7-8-9-10(2)11/h3-7H,1,8-9H2,2H3/b5-4+,7-6+ |
| InChI Key | YYXSUQQUWMLOOB-YTXTXJHMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.65 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| (5E,7E,9)-decatrien-2-one |
| SCHEMBL11881239 |
| DB15619 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9921 | 99.21% |
| Caco-2 | + | 0.8933 | 89.33% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Plasma membrane | 0.3937 | 39.37% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9121 | 91.21% |
| OATP1B3 inhibitior | + | 0.9360 | 93.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein substrate | - | 0.9706 | 97.06% |
| CYP3A4 substrate | - | 0.6371 | 63.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.9595 | 95.95% |
| CYP2C9 inhibition | - | 0.9489 | 94.89% |
| CYP2C19 inhibition | - | 0.8757 | 87.57% |
| CYP2D6 inhibition | - | 0.9650 | 96.50% |
| CYP1A2 inhibition | + | 0.6345 | 63.45% |
| CYP2C8 inhibition | - | 0.9754 | 97.54% |
| CYP inhibitory promiscuity | - | 0.8490 | 84.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5300 | 53.00% |
| Carcinogenicity (trinary) | Non-required | 0.6869 | 68.69% |
| Eye corrosion | + | 0.9872 | 98.72% |
| Eye irritation | + | 0.9700 | 97.00% |
| Skin irritation | + | 0.8822 | 88.22% |
| Skin corrosion | - | 0.6436 | 64.36% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7256 | 72.56% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.8596 | 85.96% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.7086 | 70.86% |
| Acute Oral Toxicity (c) | III | 0.8121 | 81.21% |
| Estrogen receptor binding | - | 0.9144 | 91.44% |
| Androgen receptor binding | - | 0.8425 | 84.25% |
| Thyroid receptor binding | - | 0.8411 | 84.11% |
| Glucocorticoid receptor binding | - | 0.6611 | 66.11% |
| Aromatase binding | - | 0.8460 | 84.60% |
| PPAR gamma | - | 0.7228 | 72.28% |
| Honey bee toxicity | - | 0.7489 | 74.89% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | - | 0.3672 | 36.72% |
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 | 92.27% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.99% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.74% | 99.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.62% | 89.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24936995 |
| LOTUS | LTS0227971 |
| wikiData | Q105368981 |