[(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate
| Internal ID | 532e312d-cc0b-444d-82c1-69055e086d03 |
| 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)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate |
| SMILES (Canonical) | CC(C)(C(CCC(C)(C=C)OC1C(C(C(C(O1)CO)O)OS(=O)(=O)O)O)O)O |
| SMILES (Isomeric) | C[C@](CC[C@H](C(C)(C)O)O)(C=C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)OS(=O)(=O)O)O |
| InChI | InChI=1S/C16H30O11S/c1-5-16(4,7-6-10(18)15(2,3)21)26-14-12(20)13(27-28(22,23)24)11(19)9(8-17)25-14/h5,9-14,17-21H,1,6-8H2,2-4H3,(H,22,23,24)/t9-,10-,11-,12-,13+,14+,16-/m1/s1 |
| InChI Key | YPNYFVWRQFOYHC-SQDLRVPESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O11S |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.15088294 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | -1.50 |
| Atomic LogP (AlogP) | -1.51 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate](https://plantaedb.com/storage/docs/compounds/2023/07/93c65240-25f2-11ee-86d1-5b77ce392dac.jpg "2D Structure of [(2S,3R,4S,5R,6R)-2-[(3S,6R)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulfate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.8014 | 80.14% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.5532 | 55.32% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.8865 | 88.65% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9075 | 90.75% |
| P-glycoprotein inhibitior | - | 0.7056 | 70.56% |
| P-glycoprotein substrate | - | 0.7904 | 79.04% |
| CYP3A4 substrate | + | 0.6189 | 61.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8634 | 86.34% |
| CYP3A4 inhibition | - | 0.7188 | 71.88% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.7300 | 73.00% |
| CYP2D6 inhibition | - | 0.8804 | 88.04% |
| CYP1A2 inhibition | - | 0.7416 | 74.16% |
| CYP2C8 inhibition | - | 0.7843 | 78.43% |
| CYP inhibitory promiscuity | - | 0.9582 | 95.82% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.5400 | 54.00% |
| Carcinogenicity (trinary) | Non-required | 0.6238 | 62.38% |
| Eye corrosion | - | 0.9630 | 96.30% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | - | 0.7658 | 76.58% |
| Skin corrosion | - | 0.8830 | 88.30% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6567 | 65.67% |
| Micronuclear | + | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.5718 | 57.18% |
| skin sensitisation | - | 0.8192 | 81.92% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.7149 | 71.49% |
| Acute Oral Toxicity (c) | III | 0.6117 | 61.17% |
| Estrogen receptor binding | - | 0.4863 | 48.63% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.6013 | 60.13% |
| Glucocorticoid receptor binding | - | 0.4696 | 46.96% |
| Aromatase binding | + | 0.5818 | 58.18% |
| PPAR gamma | + | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.6139 | 61.39% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9337 | 93.37% |
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 | 95.97% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.47% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.45% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.90% | 97.29% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.25% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.21% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.50% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.60% | 96.61% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.51% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.42% | 91.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.49% | 98.05% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.27% | 97.14% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 83.25% | 97.47% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.83% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.63% | 92.88% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.94% | 85.14% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.92% | 82.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.27% | 97.09% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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