[4-Hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 4-methoxybenzoate
| Internal ID | df3bfa66-b9e2-466b-be48-a504f036e4d4 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | [4-hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 4-methoxybenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O11/c1-23(30)9-16(33-21(29)12-3-5-13(31-2)6-4-12)14(15(23)10-24)7-8-32-22-20(28)19(27)18(26)17(11-25)34-22/h3-6,14-20,22,24-28,30H,7-11H2,1-2H3 |
| InChI Key | NXYYIKXGZKILRL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O11 |
| Molecular Weight | 486.50 g/mol |
| Exact Mass | 486.21011190 g/mol |
| Topological Polar Surface Area (TPSA) | 175.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.19 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of [4-Hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 4-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/719d3690-7f28-11ee-9475-dd6818f1ab8b.jpg "2D Structure of [4-Hydroxy-3-(hydroxymethyl)-4-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]cyclopentyl] 4-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5534 | 55.34% |
| Caco-2 | - | 0.8381 | 83.81% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.8132 | 81.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8782 | 87.82% |
| OATP1B3 inhibitior | + | 0.9164 | 91.64% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8534 | 85.34% |
| BSEP inhibitior | - | 0.6061 | 60.61% |
| P-glycoprotein inhibitior | - | 0.6408 | 64.08% |
| P-glycoprotein substrate | - | 0.6722 | 67.22% |
| CYP3A4 substrate | + | 0.6748 | 67.48% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8560 | 85.60% |
| CYP3A4 inhibition | - | 0.8086 | 80.86% |
| CYP2C9 inhibition | - | 0.8350 | 83.50% |
| CYP2C19 inhibition | - | 0.8409 | 84.09% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.8501 | 85.01% |
| CYP2C8 inhibition | + | 0.5147 | 51.47% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.7099 | 70.99% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9506 | 95.06% |
| Skin irritation | - | 0.7477 | 74.77% |
| Skin corrosion | - | 0.9588 | 95.88% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6654 | 66.54% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.6944 | 69.44% |
| skin sensitisation | - | 0.9062 | 90.62% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5666 | 56.66% |
| Acute Oral Toxicity (c) | III | 0.3776 | 37.76% |
| Estrogen receptor binding | + | 0.8341 | 83.41% |
| Androgen receptor binding | + | 0.5796 | 57.96% |
| Thyroid receptor binding | + | 0.5971 | 59.71% |
| Glucocorticoid receptor binding | - | 0.4937 | 49.37% |
| Aromatase binding | + | 0.7050 | 70.50% |
| PPAR gamma | + | 0.6684 | 66.84% |
| Honey bee toxicity | - | 0.8712 | 87.12% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8782 | 87.82% |
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 | 98.86% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.37% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.62% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.28% | 97.09% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 92.80% | 94.97% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.65% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.46% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.32% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.45% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.89% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.57% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.30% | 96.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.09% | 95.83% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 83.77% | 96.21% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 83.68% | 86.92% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.89% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.16% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162906847 |
| LOTUS | LTS0035089 |
| wikiData | Q105187386 |