Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate
| Internal ID | babd9e0c-3cb5-4353-b7b6-730292116c0f |
| Taxonomy | Lipids and lipid-like molecules > Saccharolipids |
| IUPAC Name | methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate |
| SMILES (Canonical) | CC(CC(=O)OC)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| SMILES (Isomeric) | CC(CC(=O)OC)C(=O)C1=C(C(=CC=C1)OC2C(C(C(C(O2)CO)O)O)O)O |
| InChI | InChI=1S/C18H24O10/c1-8(6-12(20)26-2)13(21)9-4-3-5-10(14(9)22)27-18-17(25)16(24)15(23)11(7-19)28-18/h3-5,8,11,15-19,22-25H,6-7H2,1-2H3 |
| InChI Key | ZVFWDSLLUZMSDS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H24O10 |
| Molecular Weight | 400.40 g/mol |
| Exact Mass | 400.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 163.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate](https://plantaedb.com/storage/docs/compounds/2023/11/afdefc10-80e4-11ee-bf9b-45cc28f8517e.jpg "2D Structure of Methyl 4-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-methyl-4-oxobutanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6304 | 63.04% |
| Caco-2 | - | 0.8466 | 84.66% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6219 | 62.19% |
| OATP2B1 inhibitior | - | 0.8549 | 85.49% |
| OATP1B1 inhibitior | + | 0.8678 | 86.78% |
| OATP1B3 inhibitior | + | 0.9296 | 92.96% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9210 | 92.10% |
| P-glycoprotein inhibitior | - | 0.8443 | 84.43% |
| P-glycoprotein substrate | - | 0.6919 | 69.19% |
| CYP3A4 substrate | + | 0.5489 | 54.89% |
| CYP2C9 substrate | - | 0.8085 | 80.85% |
| CYP2D6 substrate | - | 0.8796 | 87.96% |
| CYP3A4 inhibition | - | 0.8369 | 83.69% |
| CYP2C9 inhibition | - | 0.8682 | 86.82% |
| CYP2C19 inhibition | - | 0.9016 | 90.16% |
| CYP2D6 inhibition | - | 0.8997 | 89.97% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | - | 0.5629 | 56.29% |
| CYP inhibitory promiscuity | - | 0.8901 | 89.01% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7762 | 77.62% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9299 | 92.99% |
| Skin irritation | - | 0.8425 | 84.25% |
| Skin corrosion | - | 0.9586 | 95.86% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7744 | 77.44% |
| Micronuclear | - | 0.6326 | 63.26% |
| Hepatotoxicity | - | 0.7069 | 70.69% |
| skin sensitisation | - | 0.8802 | 88.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.4901 | 49.01% |
| Acute Oral Toxicity (c) | III | 0.7315 | 73.15% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.5995 | 59.95% |
| Thyroid receptor binding | - | 0.6619 | 66.19% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.6287 | 62.87% |
| PPAR gamma | - | 0.6828 | 68.28% |
| Honey bee toxicity | - | 0.8615 | 86.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.8746 | 87.46% |
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 | 97.70% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.08% | 98.95% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 92.14% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.07% | 83.82% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.94% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.31% | 95.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.78% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.53% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.32% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.01% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 86.64% | 82.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.49% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.08% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.59% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.25% | 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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| PubChem | 78407186 |
| LOTUS | LTS0204804 |
| wikiData | Q105206379 |