(3Z,6Z)-3,6,9-Decatrienyl Sulfate
| Internal ID | 7afdf5f0-bde9-4671-b868-574c0b20a075 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | [(3Z,6Z)-deca-3,6,9-trienyl] hydrogen sulfate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h2,4-5,7-8H,1,3,6,9-10H2,(H,11,12,13)/b5-4-,8-7- |
| InChI Key | QIMWCSPXMQZZSR-UTOQUPLUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16O4S |
| Molecular Weight | 232.30 g/mol |
| Exact Mass | 232.07693016 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| [(3Z,6Z)-deca-3,6,9-trienyl] hydrogen sulfate |
| RefChem:69421 |
| (3Z,6Z)-3,6,9-decatrienyl sulfate |
| CHEMBL460439 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5777 | 57.77% |
| Caco-2 | + | 0.7469 | 74.69% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5803 | 58.03% |
| OATP2B1 inhibitior | - | 0.8609 | 86.09% |
| OATP1B1 inhibitior | + | 0.8823 | 88.23% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7400 | 74.00% |
| P-glycoprotein inhibitior | - | 0.9660 | 96.60% |
| P-glycoprotein substrate | - | 0.9768 | 97.68% |
| CYP3A4 substrate | - | 0.5843 | 58.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7714 | 77.14% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.8178 | 81.78% |
| CYP2C19 inhibition | - | 0.8054 | 80.54% |
| CYP2D6 inhibition | - | 0.8959 | 89.59% |
| CYP1A2 inhibition | - | 0.8309 | 83.09% |
| CYP2C8 inhibition | - | 0.9401 | 94.01% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6016 | 60.16% |
| Carcinogenicity (trinary) | Non-required | 0.6438 | 64.38% |
| Eye corrosion | - | 0.6373 | 63.73% |
| Eye irritation | - | 0.5765 | 57.65% |
| Skin irritation | - | 0.6591 | 65.91% |
| Skin corrosion | - | 0.5144 | 51.44% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5135 | 51.35% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5069 | 50.69% |
| skin sensitisation | + | 0.5381 | 53.81% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | III | 0.7116 | 71.16% |
| Estrogen receptor binding | - | 0.7220 | 72.20% |
| Androgen receptor binding | - | 0.8245 | 82.45% |
| Thyroid receptor binding | - | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | - | 0.5458 | 54.58% |
| Aromatase binding | - | 0.7079 | 70.79% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.6645 | 66.45% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9728 | 97.28% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.79% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.64% | 86.92% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.15% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.13% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.42% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10399046 |
| LOTUS | LTS0058135 |
| wikiData | Q105221513 |