(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
| Internal ID | b17f0d69-cb3d-4786-a908-b99098e48a2b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2/t4-,5+,6+,7-,8-,9+,10-,11+,12+/m0/s1 |
| InChI Key | DRHJKGSKCABSKP-CRNBXNCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H20O9 |
| Molecular Weight | 308.28 g/mol |
| Exact Mass | 308.11073221 g/mol |
| Topological Polar Surface Area (TPSA) | 160.00 Ų |
| XlogP | -3.70 |
| Atomic LogP (AlogP) | -4.18 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/fc6be3e0-81bf-11ee-b0bb-350a57c81db0.jpg "2D Structure of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8915 | 89.15% |
| Caco-2 | - | 0.9014 | 90.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.6860 | 68.60% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.9153 | 91.53% |
| OATP1B3 inhibitior | + | 0.9615 | 96.15% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | - | 0.9152 | 91.52% |
| P-glycoprotein substrate | - | 0.9765 | 97.65% |
| CYP3A4 substrate | - | 0.5602 | 56.02% |
| CYP2C9 substrate | - | 0.8055 | 80.55% |
| CYP2D6 substrate | - | 0.8331 | 83.31% |
| CYP3A4 inhibition | - | 0.9106 | 91.06% |
| CYP2C9 inhibition | - | 0.9289 | 92.89% |
| CYP2C19 inhibition | - | 0.8797 | 87.97% |
| CYP2D6 inhibition | - | 0.9343 | 93.43% |
| CYP1A2 inhibition | - | 0.9476 | 94.76% |
| CYP2C8 inhibition | - | 0.9188 | 91.88% |
| CYP inhibitory promiscuity | - | 0.7729 | 77.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7064 | 70.64% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | - | 0.8731 | 87.31% |
| Skin corrosion | - | 0.9671 | 96.71% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5628 | 56.28% |
| Micronuclear | - | 0.7341 | 73.41% |
| Hepatotoxicity | - | 0.8875 | 88.75% |
| skin sensitisation | - | 0.8965 | 89.65% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4662 | 46.62% |
| Acute Oral Toxicity (c) | IV | 0.4988 | 49.88% |
| Estrogen receptor binding | - | 0.8650 | 86.50% |
| Androgen receptor binding | - | 0.7226 | 72.26% |
| Thyroid receptor binding | - | 0.5317 | 53.17% |
| Glucocorticoid receptor binding | - | 0.7528 | 75.28% |
| Aromatase binding | - | 0.5946 | 59.46% |
| PPAR gamma | + | 0.5587 | 55.87% |
| Honey bee toxicity | - | 0.7685 | 76.85% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6548 | 65.48% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.80% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL3589 | P55263 | Adenosine kinase | 83.64% | 98.05% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.64% | 86.92% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.28% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.72% | 96.09% |
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 | 10828590 |
| LOTUS | LTS0117716 |
| wikiData | Q104987412 |