2-(Hydroxymethyl)-6-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyoxane-3,4,5-triol
| Internal ID | fcaf6bc4-b2b7-434d-aaf4-0b5e2b9da056 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | 2-(hydroxymethyl)-6-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyoxane-3,4,5-triol |
| SMILES (Canonical) | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2C(C(C(C(O2)CO)O)O)O |
| SMILES (Isomeric) | CC(C(C1=CC(=C(C(=C1)OC)OC)OC)O)OC2C(C(C(C(O2)CO)O)O)O |
| InChI | InChI=1S/C18H28O10/c1-8(27-18-16(23)15(22)14(21)12(7-19)28-18)13(20)9-5-10(24-2)17(26-4)11(6-9)25-3/h5-6,8,12-16,18-23H,7H2,1-4H3 |
| InChI Key | SBBZLYAYBZBMAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O10 |
| Molecular Weight | 404.40 g/mol |
| Exact Mass | 404.16824709 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -0.90 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-(Hydroxymethyl)-6-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyoxane-3,4,5-triol](https://plantaedb.com/storage/docs/compounds/2023/11/2-hydroxymethyl-6-1-hydroxy-1-345-trimethoxyphenylpropan-2-yloxyoxane-345-triol.jpg "2D Structure of 2-(Hydroxymethyl)-6-[1-hydroxy-1-(3,4,5-trimethoxyphenyl)propan-2-yl]oxyoxane-3,4,5-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7906 | 79.06% |
| Caco-2 | - | 0.7966 | 79.66% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6152 | 61.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9641 | 96.41% |
| P-glycoprotein inhibitior | - | 0.8130 | 81.30% |
| P-glycoprotein substrate | - | 0.8285 | 82.85% |
| CYP3A4 substrate | - | 0.5158 | 51.58% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8047 | 80.47% |
| CYP3A4 inhibition | - | 0.8677 | 86.77% |
| CYP2C9 inhibition | - | 0.8715 | 87.15% |
| CYP2C19 inhibition | - | 0.8578 | 85.78% |
| CYP2D6 inhibition | - | 0.8960 | 89.60% |
| CYP1A2 inhibition | - | 0.8606 | 86.06% |
| CYP2C8 inhibition | - | 0.8313 | 83.13% |
| CYP inhibitory promiscuity | - | 0.7069 | 70.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7083 | 70.83% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9409 | 94.09% |
| Skin irritation | - | 0.8570 | 85.70% |
| Skin corrosion | - | 0.9631 | 96.31% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6184 | 61.84% |
| Micronuclear | - | 0.5741 | 57.41% |
| Hepatotoxicity | - | 0.8375 | 83.75% |
| skin sensitisation | - | 0.8813 | 88.13% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8816 | 88.16% |
| Acute Oral Toxicity (c) | III | 0.7680 | 76.80% |
| Estrogen receptor binding | + | 0.5722 | 57.22% |
| Androgen receptor binding | - | 0.6616 | 66.16% |
| Thyroid receptor binding | + | 0.6528 | 65.28% |
| Glucocorticoid receptor binding | - | 0.4632 | 46.32% |
| Aromatase binding | - | 0.5202 | 52.02% |
| PPAR gamma | - | 0.5188 | 51.88% |
| Honey bee toxicity | - | 0.8219 | 82.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | - | 0.5488 | 54.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.49% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.24% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.69% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 91.57% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.89% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.68% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.34% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.09% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.83% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.62% | 92.62% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.52% | 89.62% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.46% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.15% | 94.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 81.07% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163006975 |
| LOTUS | LTS0122203 |
| wikiData | Q105249309 |