(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
| Internal ID | e25f7e24-70a6-493c-bd14-a5faf897913f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides |
| IUPAC Name | (2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | CC(C)(C(CCC(C)(C=C)OC1C(C(C(C(O1)CO)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)O)O |
| InChI | InChI=1S/C16H30O8/c1-5-16(4,7-6-10(18)15(2,3)22)24-14-13(21)12(20)11(19)9(8-17)23-14/h5,9-14,17-22H,1,6-8H2,2-4H3/t9-,10+,11-,12+,13-,14-,16-/m1/s1 |
| InChI Key | BWEHDKNACKAKFC-MLTAZUAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O8 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 140.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.34 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of (2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9b4273e0-8593-11ee-9c6f-551363684438.jpg "2D Structure of (2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6042 | 60.42% |
| Caco-2 | - | 0.7871 | 78.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7505 | 75.05% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8983 | 89.83% |
| OATP1B3 inhibitior | + | 0.9147 | 91.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | - | 0.8516 | 85.16% |
| P-glycoprotein substrate | - | 0.9075 | 90.75% |
| CYP3A4 substrate | + | 0.5564 | 55.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.5666 | 56.66% |
| CYP2C9 inhibition | - | 0.8016 | 80.16% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | - | 0.8634 | 86.34% |
| CYP2C8 inhibition | - | 0.8151 | 81.51% |
| CYP inhibitory promiscuity | - | 0.9538 | 95.38% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6975 | 69.75% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9878 | 98.78% |
| Skin irritation | - | 0.7091 | 70.91% |
| Skin corrosion | - | 0.9359 | 93.59% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4564 | 45.64% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6218 | 62.18% |
| skin sensitisation | - | 0.7941 | 79.41% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.5824 | 58.24% |
| Acute Oral Toxicity (c) | III | 0.7199 | 71.99% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.6192 | 61.92% |
| Thyroid receptor binding | + | 0.6390 | 63.90% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | + | 0.6153 | 61.53% |
| PPAR gamma | + | 0.6039 | 60.39% |
| Honey bee toxicity | - | 0.6905 | 69.05% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.8800 | 88.00% |
| Fish aquatic toxicity | + | 0.6835 | 68.35% |
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 | 93.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.78% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.28% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.07% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.32% | 96.61% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 89.25% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.90% | 99.43% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.89% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.88% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.58% | 97.09% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 82.55% | 97.47% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.59% | 98.75% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.41% | 82.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.24% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894504 |
| LOTUS | LTS0034083 |
| wikiData | Q104947170 |