2-[2-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-4,5-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
| Internal ID | a27e2ac2-2ad1-47ab-8f20-0d45a763bd8f |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 2-[2-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-4,5-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid |
| SMILES (Canonical) | C1=C(C=C(C(=C1O)OC2C(C(C(C(O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C=C3OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=C(C=C(C(=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)COC(=O)C3=CC(=C(C=C3OC4=C(C(=C(C=C4C(=O)O)O)O)O)O)O |
| InChI | InChI=1S/C27H26O18/c28-6-17-19(35)20(36)22(38)27(44-17)45-24-14(32)1-8(2-15(24)33)7-42-26(41)9-3-11(29)12(30)5-16(9)43-23-10(25(39)40)4-13(31)18(34)21(23)37/h1-5,17,19-20,22,27-38H,6-7H2,(H,39,40)/t17-,19-,20+,22-,27+/m1/s1 |
| InChI Key | ADKKRTUFQLTGBL-NVHGRHHQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H26O18 |
| Molecular Weight | 638.50 g/mol |
| Exact Mass | 638.11191398 g/mol |
| Topological Polar Surface Area (TPSA) | 314.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | -0.35 |
| H-Bond Acceptor | 17 |
| H-Bond Donor | 12 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[2-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-4,5-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/41a679e0-24b1-11ee-827a-8fa00d28af44.jpg "2D Structure of 2-[2-[[3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]-4,5-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.8486 | 84.86% |
| Caco-2 | - | 0.9140 | 91.40% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5987 | 59.87% |
| OATP2B1 inhibitior | - | 0.5601 | 56.01% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.6394 | 63.94% |
| P-glycoprotein inhibitior | + | 0.6282 | 62.82% |
| P-glycoprotein substrate | - | 0.8606 | 86.06% |
| CYP3A4 substrate | + | 0.5644 | 56.44% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.8952 | 89.52% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.9183 | 91.83% |
| CYP2D6 inhibition | - | 0.9465 | 94.65% |
| CYP1A2 inhibition | - | 0.9411 | 94.11% |
| CYP2C8 inhibition | + | 0.6865 | 68.65% |
| CYP inhibitory promiscuity | - | 0.8511 | 85.11% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7170 | 71.70% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8675 | 86.75% |
| Skin irritation | - | 0.8737 | 87.37% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | - | 0.7493 | 74.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4533 | 45.33% |
| Micronuclear | + | 0.5233 | 52.33% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8775 | 87.75% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.7170 | 71.70% |
| Acute Oral Toxicity (c) | III | 0.5828 | 58.28% |
| Estrogen receptor binding | + | 0.7531 | 75.31% |
| Androgen receptor binding | + | 0.6740 | 67.40% |
| Thyroid receptor binding | - | 0.5302 | 53.02% |
| Glucocorticoid receptor binding | - | 0.5704 | 57.04% |
| Aromatase binding | - | 0.5101 | 51.01% |
| PPAR gamma | + | 0.6229 | 62.29% |
| Honey bee toxicity | - | 0.7609 | 76.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.8255 | 82.55% |
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 | 97.48% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.36% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.69% | 90.71% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.67% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.69% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.54% | 94.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.84% | 94.42% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.75% | 95.50% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 88.17% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.13% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 85.93% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 82.21% | 95.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.96% | 95.89% |
| CHEMBL3891 | P07384 | Calpain 1 | 80.84% | 93.04% |
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