Oxypaeoniflorin Sulfonate
| Internal ID | 0cb8e7a2-326c-4b11-b092-1bd6b8f12a57 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-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]decan-2-yl]methyl 4-hydroxybenzoate |
| SMILES (Canonical) | CC12CC3(C4CC1(C4(C(O2)O3)COC(=O)C5=CC=C(C=C5)O)OC6C(C(C(C(O6)CO)O)O)O)OS(=O)O |
| SMILES (Isomeric) | C[C@]12C[C@@]3([C@@H]4C[C@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=C(C=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OS(=O)O |
| InChI | InChI=1S/C23H28O14S/c1-20-8-22(37-38(30)31)13-6-23(20,34-18-16(28)15(27)14(26)12(7-24)33-18)21(13,19(35-20)36-22)9-32-17(29)10-2-4-11(25)5-3-10/h2-5,12-16,18-19,24-28H,6-9H2,1H3,(H,30,31)/t12-,13-,14-,15+,16-,18+,19-,20+,21+,22+,23+/m1/s1 |
| InChI Key | ZOJNVCFSHMCECY-HEQFYZJVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H28O14S |
| Molecular Weight | 560.50 g/mol |
| Exact Mass | 560.11997674 g/mol |
| Topological Polar Surface Area (TPSA) | 230.00 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -1.49 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 8 |
| ((1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-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)decan-2-yl)methyl 4-hydroxybenzoate |
| [(1R,2S,3R,5R,6S,8S)-8-methyl-6-sulfinooxy-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]decan-2-yl]methyl 4-hydroxybenzoate |
| RefChem:169066 |
| CHEMBL2205279 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7235 | 72.35% |
| Caco-2 | - | 0.8571 | 85.71% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4389 | 43.89% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7102 | 71.02% |
| P-glycoprotein inhibitior | - | 0.5194 | 51.94% |
| P-glycoprotein substrate | - | 0.6081 | 60.81% |
| CYP3A4 substrate | + | 0.7019 | 70.19% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8649 | 86.49% |
| CYP3A4 inhibition | - | 0.7855 | 78.55% |
| CYP2C9 inhibition | - | 0.7947 | 79.47% |
| CYP2C19 inhibition | - | 0.7204 | 72.04% |
| CYP2D6 inhibition | - | 0.8749 | 87.49% |
| CYP1A2 inhibition | - | 0.7306 | 73.06% |
| CYP2C8 inhibition | + | 0.7992 | 79.92% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5761 | 57.61% |
| Carcinogenicity (trinary) | Non-required | 0.5642 | 56.42% |
| Eye corrosion | - | 0.9728 | 97.28% |
| Eye irritation | - | 0.9400 | 94.00% |
| Skin irritation | - | 0.7653 | 76.53% |
| Skin corrosion | - | 0.9039 | 90.39% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4265 | 42.65% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.6752 | 67.52% |
| skin sensitisation | - | 0.8318 | 83.18% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.7340 | 73.40% |
| Acute Oral Toxicity (c) | III | 0.5690 | 56.90% |
| Estrogen receptor binding | + | 0.8107 | 81.07% |
| Androgen receptor binding | + | 0.7524 | 75.24% |
| Thyroid receptor binding | + | 0.5519 | 55.19% |
| Glucocorticoid receptor binding | + | 0.5926 | 59.26% |
| Aromatase binding | + | 0.7059 | 70.59% |
| PPAR gamma | + | 0.7001 | 70.01% |
| Honey bee toxicity | - | 0.7407 | 74.07% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5950 | 59.50% |
| Fish aquatic toxicity | + | 0.9936 | 99.36% |
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 | 96.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.22% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.00% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.98% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 92.03% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.28% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.48% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.09% | 99.17% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.46% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.39% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 85.07% | 92.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.03% | 89.00% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 83.18% | 85.00% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 83.14% | 94.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 81.87% | 95.83% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.37% | 94.00% |
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