4-O-Methyldebenzoylpaeoniflorin
| Internal ID | 841d1025-301c-4e5e-a487-90153fb86d0c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides |
| IUPAC Name | (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1R,2S,3S,5S,6R,8S)-2-(hydroxymethyl)-6-methoxy-8-methyl-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-3-yl]oxy]oxane-3,4,5-triol |
| SMILES (Canonical) | CC12CC3(C4CC1(C4(C(O2)O3)CO)OC5C(C(C(C(O5)CO)O)O)O)OC |
| 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)CO)O)O)O)OC |
| InChI | InChI=1S/C17H26O10/c1-14-5-16(23-2)8-3-17(14,15(8,6-19)13(26-14)27-16)25-12-11(22)10(21)9(20)7(4-18)24-12/h7-13,18-22H,3-6H2,1-2H3/t7-,8+,9-,10+,11-,12+,13-,14+,15+,16-,17-/m1/s1 |
| InChI Key | MSPXCTHETPQCIC-IJFOTTKYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H26O10 |
| Molecular Weight | 390.40 g/mol |
| Exact Mass | 390.15259702 g/mol |
| Topological Polar Surface Area (TPSA) | 147.00 Ų |
| XlogP | -2.70 |
| Atomic LogP (AlogP) | -2.57 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| CHEMBL1079542 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5858 | 58.58% |
| Caco-2 | - | 0.8428 | 84.28% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.5309 | 53.09% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7963 | 79.63% |
| P-glycoprotein inhibitior | - | 0.8398 | 83.98% |
| P-glycoprotein substrate | - | 0.8525 | 85.25% |
| CYP3A4 substrate | + | 0.6633 | 66.33% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8203 | 82.03% |
| CYP3A4 inhibition | - | 0.9401 | 94.01% |
| CYP2C9 inhibition | - | 0.8883 | 88.83% |
| CYP2C19 inhibition | - | 0.8063 | 80.63% |
| CYP2D6 inhibition | - | 0.9348 | 93.48% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.6099 | 60.99% |
| CYP inhibitory promiscuity | - | 0.9274 | 92.74% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6187 | 61.87% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9640 | 96.40% |
| Skin irritation | - | 0.7876 | 78.76% |
| Skin corrosion | - | 0.9479 | 94.79% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3911 | 39.11% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.8074 | 80.74% |
| skin sensitisation | - | 0.9024 | 90.24% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6354 | 63.54% |
| Acute Oral Toxicity (c) | I | 0.4539 | 45.39% |
| Estrogen receptor binding | + | 0.5960 | 59.60% |
| Androgen receptor binding | + | 0.7176 | 71.76% |
| Thyroid receptor binding | + | 0.7685 | 76.85% |
| Glucocorticoid receptor binding | + | 0.5845 | 58.45% |
| Aromatase binding | + | 0.8240 | 82.40% |
| PPAR gamma | + | 0.6905 | 69.05% |
| Honey bee toxicity | - | 0.7127 | 71.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.7927 | 79.27% |
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 | 96.82% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.53% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.75% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.28% | 96.61% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.26% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.72% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 86.35% | 95.50% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.81% | 98.10% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 84.57% | 96.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.50% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.47% | 95.89% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 83.36% | 95.83% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.94% | 86.92% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.94% | 92.94% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.31% | 96.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.04% | 92.62% |
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