Debenzoylgalloylpaeoniflorin
| Internal ID | dc342502-2b0e-4a24-9aaa-7553d690e953 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| SMILES (Canonical) | CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)CO)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C6=CC(=C(C(=C6)O)O)O)O)O)O)O |
| InChI | InChI=1S/C23H28O14/c1-20-6-22(32)12-4-23(20,21(12,7-24)19(36-20)37-22)35-18-16(30)15(29)14(28)11(34-18)5-33-17(31)8-2-9(25)13(27)10(26)3-8/h2-3,11-12,14-16,18-19,24-30,32H,4-7H2,1H3/t11-,12-,14-,15+,16-,18+,19-,20+,21+,22-,23+/m1/s1 |
| InChI Key | VUMDOEIOARUSRC-PUFBVGNSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O14 |
| Molecular Weight | 528.50 g/mol |
| Exact Mass | 528.14790556 g/mol |
| Topological Polar Surface Area (TPSA) | 225.00 Ų |
| XlogP | -2.60 |
| Atomic LogP (AlogP) | -2.24 |
| H-Bond Acceptor | 14 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 6 |
| 262350-51-6 |
| [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(1R,2S,3R,5R,6R,8S)-6-hydroxy-2-(hydroxymethyl)-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| orb1680878 |
| AKOS040762990 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8028 | 80.28% |
| Caco-2 | - | 0.8673 | 86.73% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.6227 | 62.27% |
| OATP2B1 inhibitior | - | 0.7191 | 71.91% |
| OATP1B1 inhibitior | + | 0.8266 | 82.66% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5077 | 50.77% |
| P-glycoprotein inhibitior | - | 0.5640 | 56.40% |
| P-glycoprotein substrate | - | 0.7016 | 70.16% |
| CYP3A4 substrate | + | 0.6887 | 68.87% |
| CYP2C9 substrate | - | 0.7964 | 79.64% |
| CYP2D6 substrate | - | 0.8513 | 85.13% |
| CYP3A4 inhibition | - | 0.8063 | 80.63% |
| CYP2C9 inhibition | - | 0.8971 | 89.71% |
| CYP2C19 inhibition | - | 0.7705 | 77.05% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.8332 | 83.32% |
| CYP2C8 inhibition | + | 0.6128 | 61.28% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5678 | 56.78% |
| Eye corrosion | - | 0.9909 | 99.09% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9406 | 94.06% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4500 | 45.00% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.7696 | 76.96% |
| skin sensitisation | - | 0.8669 | 86.69% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9650 | 96.50% |
| Acute Oral Toxicity (c) | III | 0.4206 | 42.06% |
| Estrogen receptor binding | + | 0.7579 | 75.79% |
| Androgen receptor binding | + | 0.7467 | 74.67% |
| Thyroid receptor binding | + | 0.5890 | 58.90% |
| Glucocorticoid receptor binding | + | 0.5841 | 58.41% |
| Aromatase binding | + | 0.7339 | 73.39% |
| PPAR gamma | + | 0.6872 | 68.72% |
| Honey bee toxicity | - | 0.8164 | 81.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5250 | 52.50% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 99.54% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.33% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.69% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.42% | 89.00% |
| CHEMBL3475 | P05121 | Plasminogen activator inhibitor-1 | 87.26% | 83.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.11% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.96% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.90% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.27% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.66% | 92.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.84% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 84.58% | 96.61% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.40% | 95.89% |
| CHEMBL1075162 | Q13304 | Uracil nucleotide/cysteinyl leukotriene receptor | 84.33% | 80.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.88% | 96.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 82.66% | 95.17% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.65% | 95.83% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.43% | 96.90% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.06% | 94.33% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.21% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.14% | 95.50% |
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