[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
| Internal ID | 84165a08-9f22-47d2-9d83-bfdbd2749b06 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(=CCCC(C)(C=C)OC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)CO |
| SMILES (Isomeric) | C/C(=C\CC[C@@](C)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O)/CO |
| InChI | InChI=1S/C16H28O10S/c1-4-16(3,7-5-6-10(2)8-17)25-15-13(20)14(26-27(21,22)23)12(19)11(9-18)24-15/h4,6,11-15,17-20H,1,5,7-9H2,2-3H3,(H,21,22,23)/b10-6+/t11-,12-,13-,14+,15+,16-/m1/s1 |
| InChI Key | JYKCHVBKAYMQBC-AYSIWPMQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H28O10S |
| Molecular Weight | 412.50 g/mol |
| Exact Mass | 412.14031826 g/mol |
| Topological Polar Surface Area (TPSA) | 171.00 Ų |
| XlogP | -0.50 |
| Atomic LogP (AlogP) | -0.71 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/07/7bd9c560-2674-11ee-882b-e5162772bc6b.jpg "2D Structure of [(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-[(3S,6E)-8-hydroxy-3,7-dimethylocta-1,6-dien-3-yl]oxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6089 | 60.89% |
| Caco-2 | - | 0.7633 | 76.33% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5573 | 55.73% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8857 | 88.57% |
| OATP1B3 inhibitior | + | 0.9356 | 93.56% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.6591 | 65.91% |
| BSEP inhibitior | - | 0.8968 | 89.68% |
| P-glycoprotein inhibitior | - | 0.7429 | 74.29% |
| P-glycoprotein substrate | - | 0.7801 | 78.01% |
| CYP3A4 substrate | + | 0.6359 | 63.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8524 | 85.24% |
| CYP3A4 inhibition | - | 0.9418 | 94.18% |
| CYP2C9 inhibition | - | 0.7591 | 75.91% |
| CYP2C19 inhibition | - | 0.7070 | 70.70% |
| CYP2D6 inhibition | - | 0.8708 | 87.08% |
| CYP1A2 inhibition | - | 0.7447 | 74.47% |
| CYP2C8 inhibition | - | 0.7150 | 71.50% |
| CYP inhibitory promiscuity | - | 0.9121 | 91.21% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | - | 0.9706 | 97.06% |
| Eye irritation | - | 0.9602 | 96.02% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3602 | 36.02% |
| Micronuclear | + | 0.5500 | 55.00% |
| Hepatotoxicity | - | 0.6121 | 61.21% |
| skin sensitisation | - | 0.8010 | 80.10% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4759 | 47.59% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | - | 0.6837 | 68.37% |
| Androgen receptor binding | + | 0.5428 | 54.28% |
| Thyroid receptor binding | + | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.4820 | 48.20% |
| Aromatase binding | + | 0.5438 | 54.38% |
| PPAR gamma | + | 0.6067 | 60.67% |
| Honey bee toxicity | - | 0.5605 | 56.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9828 | 98.28% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 94.11% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.11% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.55% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.01% | 96.09% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.76% | 86.92% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.91% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.18% | 97.25% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.57% | 98.75% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.47% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.47% | 97.29% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 82.43% | 95.83% |
| CHEMBL3286 | P00749 | Urokinase-type plasminogen activator | 81.83% | 97.88% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.46% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.23% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.13% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.09% | 96.00% |
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