(4Z,7E)-4,7-decadienyl sulfate
| Internal ID | 1f893fd5-f21c-41f1-ae54-1e54bea88a39 |
| Taxonomy | Organic acids and derivatives > Organic sulfuric acids and derivatives > Sulfuric acid esters > Sulfuric acid monoesters |
| IUPAC Name | [(4Z,7E)-deca-4,7-dienyl] hydrogen sulfate |
| SMILES (Canonical) | CCC=CCC=CCCCOS(=O)(=O)O |
| SMILES (Isomeric) | CC/C=C/C/C=C\CCCOS(=O)(=O)O |
| InChI | InChI=1S/C10H18O4S/c1-2-3-4-5-6-7-8-9-10-14-15(11,12)13/h3-4,6-7H,2,5,8-10H2,1H3,(H,11,12,13)/b4-3+,7-6- |
| InChI Key | IUFFPMSLKYCSDC-FDTUMDBZSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H18O4S |
| Molecular Weight | 234.31 g/mol |
| Exact Mass | 234.09258022 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| (4Z,7E)-4,7-decadienyl sulfate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7729 | 77.29% |
| Caco-2 | + | 0.6604 | 66.04% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5251 | 52.51% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.8170 | 81.70% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8475 | 84.75% |
| P-glycoprotein inhibitior | - | 0.9600 | 96.00% |
| P-glycoprotein substrate | - | 0.9405 | 94.05% |
| CYP3A4 substrate | - | 0.5447 | 54.47% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8024 | 80.24% |
| CYP3A4 inhibition | - | 0.9826 | 98.26% |
| CYP2C9 inhibition | - | 0.8332 | 83.32% |
| CYP2C19 inhibition | - | 0.8074 | 80.74% |
| CYP2D6 inhibition | - | 0.8922 | 89.22% |
| CYP1A2 inhibition | - | 0.8333 | 83.33% |
| CYP2C8 inhibition | - | 0.9396 | 93.96% |
| CYP inhibitory promiscuity | - | 0.8885 | 88.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5986 | 59.86% |
| Carcinogenicity (trinary) | Non-required | 0.6631 | 66.31% |
| Eye corrosion | - | 0.6640 | 66.40% |
| Eye irritation | + | 0.7495 | 74.95% |
| Skin irritation | - | 0.6497 | 64.97% |
| Skin corrosion | + | 0.6550 | 65.50% |
| Ames mutagenesis | + | 0.5046 | 50.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4544 | 45.44% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6444 | 64.44% |
| skin sensitisation | + | 0.6795 | 67.95% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6824 | 68.24% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.5844 | 58.44% |
| Acute Oral Toxicity (c) | III | 0.7003 | 70.03% |
| Estrogen receptor binding | - | 0.7046 | 70.46% |
| Androgen receptor binding | - | 0.8880 | 88.80% |
| Thyroid receptor binding | - | 0.6549 | 65.49% |
| Glucocorticoid receptor binding | - | 0.5874 | 58.74% |
| Aromatase binding | - | 0.7142 | 71.42% |
| PPAR gamma | - | 0.5500 | 55.00% |
| Honey bee toxicity | - | 0.9103 | 91.03% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9698 | 96.98% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.18% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.05% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 87.67% | 90.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.32% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.59% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.19% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.66% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.54% | 94.73% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.22% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.26% | 97.21% |
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 | 10331598 |
| LOTUS | LTS0050158 |
| wikiData | Q105120524 |