(2R,3S,5S)-2-[(6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
| Internal ID | c0d9bebd-6ccc-4939-b0c7-b9fedc3554cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3S,5S)-2-[(6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O9/c1-5-15(4,7-6-10(18)14(2,3)22)25-16(23)13(21)12(20)11(19)9(8-17)24-16/h5,9-13,17-23H,1,6-8H2,2-4H3/t9?,10-,11+,12?,13-,15?,16+/m0/s1 |
| InChI Key | JMGIKHUMNKXAFQ-YGTZHPSMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H30O9 |
| Molecular Weight | 366.40 g/mol |
| Exact Mass | 366.18898253 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.02 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,3S,5S)-2-[(6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol](https://plantaedb.com/storage/docs/compounds/2023/11/2r3s5s-2-6s-67-dihydroxy-37-dimethyloct-1-en-3-yloxy-6-hydroxymethyloxane-2345-tetrol.jpg "2D Structure of (2R,3S,5S)-2-[(6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5000 | 50.00% |
| Caco-2 | - | 0.7574 | 75.74% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7562 | 75.62% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8793 | 87.93% |
| OATP1B3 inhibitior | + | 0.9175 | 91.75% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9252 | 92.52% |
| P-glycoprotein inhibitior | - | 0.8249 | 82.49% |
| P-glycoprotein substrate | - | 0.7919 | 79.19% |
| CYP3A4 substrate | + | 0.5726 | 57.26% |
| CYP2C9 substrate | - | 0.8077 | 80.77% |
| CYP2D6 substrate | - | 0.8227 | 82.27% |
| CYP3A4 inhibition | + | 0.5202 | 52.02% |
| CYP2C9 inhibition | - | 0.7883 | 78.83% |
| CYP2C19 inhibition | - | 0.7994 | 79.94% |
| CYP2D6 inhibition | - | 0.9347 | 93.47% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | - | 0.7623 | 76.23% |
| CYP inhibitory promiscuity | - | 0.9335 | 93.35% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6813 | 68.13% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9825 | 98.25% |
| Skin irritation | - | 0.7393 | 73.93% |
| Skin corrosion | - | 0.9320 | 93.20% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6450 | 64.50% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5343 | 53.43% |
| skin sensitisation | - | 0.7992 | 79.92% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.5515 | 55.15% |
| Acute Oral Toxicity (c) | III | 0.6885 | 68.85% |
| Estrogen receptor binding | + | 0.5924 | 59.24% |
| Androgen receptor binding | - | 0.6780 | 67.80% |
| Thyroid receptor binding | + | 0.6560 | 65.60% |
| Glucocorticoid receptor binding | + | 0.6189 | 61.89% |
| Aromatase binding | + | 0.7171 | 71.71% |
| PPAR gamma | + | 0.6242 | 62.42% |
| Honey bee toxicity | - | 0.7195 | 71.95% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7506 | 75.06% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.25% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.35% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.16% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.82% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.60% | 83.82% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.40% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.35% | 94.73% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.96% | 99.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.75% | 97.14% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.67% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.08% | 99.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.38% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.60% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.82% | 97.29% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.76% | 95.89% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.53% | 82.50% |
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 | 162996884 |
| LOTUS | LTS0043432 |
| wikiData | Q105131372 |