(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxane-3,4,5-triol
| Internal ID | 217a821e-78de-4a9b-a7e6-65813a6a9071 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | C1COC(C2C1CC3C2(O3)CO)OC4C(C(C(C(O4)CO)O)O)O |
| SMILES (Isomeric) | C1CO[C@H]([C@H]2[C@@H]1C[C@H]3[C@@]2(O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O |
| InChI | InChI=1S/C15H24O9/c16-4-7-10(18)11(19)12(20)14(22-7)23-13-9-6(1-2-21-13)3-8-15(9,5-17)24-8/h6-14,16-20H,1-5H2/t6-,7+,8-,9+,10+,11-,12+,13-,14-,15-/m0/s1 |
| InChI Key | BESOZFUJSSJTTH-HXHBHVAVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O9 |
| Molecular Weight | 348.34 g/mol |
| Exact Mass | 348.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -2.40 |
| Atomic LogP (AlogP) | -2.68 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 4 |
| SCHEMBL29425932 |
![2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9a492a60-863f-11ee-8875-9f9f29fe8e4e.jpg "2D Structure of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,2S,4S,6S,10S)-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]decan-10-yl]oxy]oxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7787 | 77.87% |
| Caco-2 | - | 0.8642 | 86.42% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7101 | 71.01% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.9012 | 90.12% |
| OATP1B3 inhibitior | + | 0.9526 | 95.26% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9450 | 94.50% |
| P-glycoprotein inhibitior | - | 0.9186 | 91.86% |
| P-glycoprotein substrate | - | 0.8663 | 86.63% |
| CYP3A4 substrate | + | 0.6160 | 61.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8139 | 81.39% |
| CYP3A4 inhibition | - | 0.9749 | 97.49% |
| CYP2C9 inhibition | - | 0.8653 | 86.53% |
| CYP2C19 inhibition | - | 0.7714 | 77.14% |
| CYP2D6 inhibition | - | 0.9158 | 91.58% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.7004 | 70.04% |
| CYP inhibitory promiscuity | - | 0.9400 | 94.00% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6184 | 61.84% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.9324 | 93.24% |
| Skin irritation | - | 0.7918 | 79.18% |
| Skin corrosion | - | 0.9486 | 94.86% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4417 | 44.17% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8861 | 88.61% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5809 | 58.09% |
| Acute Oral Toxicity (c) | III | 0.3658 | 36.58% |
| Estrogen receptor binding | - | 0.6428 | 64.28% |
| Androgen receptor binding | - | 0.5813 | 58.13% |
| Thyroid receptor binding | + | 0.6460 | 64.60% |
| Glucocorticoid receptor binding | - | 0.5720 | 57.20% |
| Aromatase binding | + | 0.8241 | 82.41% |
| PPAR gamma | + | 0.6589 | 65.89% |
| Honey bee toxicity | - | 0.7143 | 71.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6298 | 62.98% |
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 |
|---|---|---|---|---|
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 98.78% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.60% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.51% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.62% | 96.09% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.20% | 96.21% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.01% | 92.94% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.37% | 85.14% |
| CHEMBL4618 | P09960 | Leukotriene A4 hydrolase | 84.14% | 97.86% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.58% | 95.83% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.45% | 97.25% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.12% | 95.50% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.02% | 94.97% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.83% | 92.62% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 81.92% | 97.47% |
| CHEMBL2072 | P35499 | Sodium channel protein type IV alpha subunit | 81.27% | 92.32% |
| CHEMBL3589 | P55263 | Adenosine kinase | 80.50% | 98.05% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.48% | 98.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.37% | 95.89% |
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 | 49788108 |
| LOTUS | LTS0170434 |
| wikiData | Q104933521 |