sodium (1R,2S,3R,5R,6S,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonate
| Internal ID | 5c99b36b-76a9-476f-b9a4-ed5430c6fa61 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | sodium (1R,2S,3R,5R,6S,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H28O13S.Na/c1-20-9-22(37(29,30)31)13-7-23(20,34-18-16(27)15(26)14(25)12(8-24)33-18)21(13,19(35-20)36-22)10-32-17(28)11-5-3-2-4-6-11;/h2-6,12-16,18-19,24-27H,7-10H2,1H3,(H,29,30,31);/q;+1/p-1/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+;/m1./s1 |
| InChI Key | AYFRJGSDAUSMMH-VUOPYQPJSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C23H27NaO13S |
| Molecular Weight | 566.50 g/mol |
| Exact Mass | 566.10700637 g/mol |
| Topological Polar Surface Area (TPSA) | 210.00 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -4.80 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of sodium (1R,2S,3R,5R,6S,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonate](https://plantaedb.com/storage/docs/compounds/2023/07/sodium-paeoniflorinsulfonate.jpg "2D Structure of sodium (1R,2S,3R,5R,6S,8S)-2-(benzoyloxymethyl)-8-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decane-6-sulfonate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.5550 | 55.50% |
| Caco-2 | - | 0.8365 | 83.65% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4583 | 45.83% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9087 | 90.87% |
| OATP1B3 inhibitior | + | 0.9357 | 93.57% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.6638 | 66.38% |
| P-glycoprotein inhibitior | - | 0.5175 | 51.75% |
| P-glycoprotein substrate | - | 0.6723 | 67.23% |
| CYP3A4 substrate | + | 0.6824 | 68.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8600 | 86.00% |
| CYP3A4 inhibition | - | 0.7681 | 76.81% |
| CYP2C9 inhibition | - | 0.7537 | 75.37% |
| CYP2C19 inhibition | - | 0.6823 | 68.23% |
| CYP2D6 inhibition | - | 0.8615 | 86.15% |
| CYP1A2 inhibition | - | 0.7018 | 70.18% |
| CYP2C8 inhibition | + | 0.6587 | 65.87% |
| CYP inhibitory promiscuity | - | 0.9148 | 91.48% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5061 | 50.61% |
| Carcinogenicity (trinary) | Non-required | 0.5640 | 56.40% |
| Eye corrosion | - | 0.9726 | 97.26% |
| Eye irritation | - | 0.9477 | 94.77% |
| Skin irritation | - | 0.7622 | 76.22% |
| Skin corrosion | - | 0.9070 | 90.70% |
| Ames mutagenesis | - | 0.6070 | 60.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6659 | 66.59% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | - | 0.8333 | 83.33% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8900 | 89.00% |
| Acute Oral Toxicity (c) | III | 0.5778 | 57.78% |
| Estrogen receptor binding | + | 0.8241 | 82.41% |
| Androgen receptor binding | + | 0.7284 | 72.84% |
| Thyroid receptor binding | + | 0.5610 | 56.10% |
| Glucocorticoid receptor binding | + | 0.5504 | 55.04% |
| Aromatase binding | + | 0.6854 | 68.54% |
| PPAR gamma | + | 0.7275 | 72.75% |
| Honey bee toxicity | - | 0.7500 | 75.00% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9940 | 99.40% |
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 | 96.66% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.08% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.76% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.52% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.07% | 95.93% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.46% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 89.27% | 95.83% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.78% | 96.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.59% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.83% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.92% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.84% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.14% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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