5,9-Dimethyldeca-3,8-dienyl hydrogen sulfate
| Internal ID | 3e0f2235-ee42-4a5c-81cd-eb6eb21ea3a7 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | 5,9-dimethyldeca-3,8-dienyl hydrogen sulfate |
| SMILES (Canonical) | CC(CCC=C(C)C)C=CCCOS(=O)(=O)O |
| SMILES (Isomeric) | CC(CCC=C(C)C)C=CCCOS(=O)(=O)O |
| InChI | InChI=1S/C12H22O4S/c1-11(2)7-6-9-12(3)8-4-5-10-16-17(13,14)15/h4,7-8,12H,5-6,9-10H2,1-3H3,(H,13,14,15) |
| InChI Key | ZPUACFBOWIKHLY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22O4S |
| Molecular Weight | 262.37 g/mol |
| Exact Mass | 262.12388035 g/mol |
| Topological Polar Surface Area (TPSA) | 72.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8263 | 82.63% |
| Caco-2 | + | 0.6764 | 67.64% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5021 | 50.21% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9367 | 93.67% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.5639 | 56.39% |
| P-glycoprotein inhibitior | - | 0.9442 | 94.42% |
| P-glycoprotein substrate | - | 0.8987 | 89.87% |
| CYP3A4 substrate | - | 0.5415 | 54.15% |
| CYP2C9 substrate | - | 0.5995 | 59.95% |
| CYP2D6 substrate | - | 0.8114 | 81.14% |
| CYP3A4 inhibition | - | 0.9487 | 94.87% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.7616 | 76.16% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.8092 | 80.92% |
| CYP2C8 inhibition | - | 0.9773 | 97.73% |
| CYP inhibitory promiscuity | - | 0.8516 | 85.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6600 | 66.00% |
| Carcinogenicity (trinary) | Non-required | 0.6414 | 64.14% |
| Eye corrosion | - | 0.8837 | 88.37% |
| Eye irritation | - | 0.6033 | 60.33% |
| Skin irritation | - | 0.7010 | 70.10% |
| Skin corrosion | - | 0.6418 | 64.18% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6420 | 64.20% |
| Micronuclear | + | 0.5600 | 56.00% |
| Hepatotoxicity | - | 0.5019 | 50.19% |
| skin sensitisation | + | 0.5087 | 50.87% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.7079 | 70.79% |
| Acute Oral Toxicity (c) | III | 0.6575 | 65.75% |
| Estrogen receptor binding | - | 0.8284 | 82.84% |
| Androgen receptor binding | - | 0.7707 | 77.07% |
| Thyroid receptor binding | - | 0.5831 | 58.31% |
| Glucocorticoid receptor binding | - | 0.6244 | 62.44% |
| Aromatase binding | - | 0.7123 | 71.23% |
| PPAR gamma | - | 0.5495 | 54.95% |
| Honey bee toxicity | - | 0.7074 | 70.74% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.9869 | 98.69% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 93.20% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.36% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.96% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.16% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.95% | 96.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.48% | 93.56% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.74% | 95.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.86% | 96.38% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.62% | 94.33% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.46% | 96.90% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.14% | 93.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.12% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 74000327 |
| LOTUS | LTS0237578 |
| wikiData | Q105381224 |