Paeonin C
| Internal ID | 8b8fcadc-aada-4a1c-9cb1-12225896099b |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds |
| IUPAC Name | (1S,5R)-3-methoxy-8-methyl-4-methylidene-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxabicyclo[3.3.1]non-7-en-6-one |
| SMILES (Canonical) | CC1=CC(=O)C2CC1(OC(C2=C)OC)OC3C(C(C(C(O3)CO)O)O)O |
| SMILES (Isomeric) | CC1=CC(=O)[C@@H]2C[C@]1(OC(C2=C)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| InChI | InChI=1S/C17H24O9/c1-7-4-10(19)9-5-17(7,25-15(23-3)8(9)2)26-16-14(22)13(21)12(20)11(6-18)24-16/h4,9,11-16,18,20-22H,2,5-6H2,1,3H3/t9-,11-,12-,13+,14-,15?,16+,17+/m1/s1 |
| InChI Key | OMNBOKMNIVQDNN-MCCSOQQISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H24O9 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.14203234 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | -2.10 |
| Atomic LogP (AlogP) | -1.41 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEMBL560121 |
| SCHEMBL30587310 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5131 | 51.31% |
| Caco-2 | - | 0.8206 | 82.06% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6620 | 66.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8713 | 87.13% |
| OATP1B3 inhibitior | + | 0.9408 | 94.08% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6511 | 65.11% |
| P-glycoprotein inhibitior | - | 0.7978 | 79.78% |
| P-glycoprotein substrate | - | 0.8264 | 82.64% |
| CYP3A4 substrate | + | 0.6415 | 64.15% |
| CYP2C9 substrate | - | 0.7962 | 79.62% |
| CYP2D6 substrate | - | 0.8815 | 88.15% |
| CYP3A4 inhibition | - | 0.8833 | 88.33% |
| CYP2C9 inhibition | - | 0.9282 | 92.82% |
| CYP2C19 inhibition | - | 0.8805 | 88.05% |
| CYP2D6 inhibition | - | 0.9130 | 91.30% |
| CYP1A2 inhibition | - | 0.8831 | 88.31% |
| CYP2C8 inhibition | - | 0.7711 | 77.11% |
| CYP inhibitory promiscuity | - | 0.8586 | 85.86% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7698 | 76.98% |
| Eye corrosion | - | 0.9852 | 98.52% |
| Eye irritation | - | 0.9630 | 96.30% |
| Skin irritation | - | 0.7478 | 74.78% |
| Skin corrosion | - | 0.9492 | 94.92% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4812 | 48.12% |
| Micronuclear | - | 0.7041 | 70.41% |
| Hepatotoxicity | - | 0.6884 | 68.84% |
| skin sensitisation | - | 0.8534 | 85.34% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.4535 | 45.35% |
| Acute Oral Toxicity (c) | III | 0.5401 | 54.01% |
| Estrogen receptor binding | + | 0.6646 | 66.46% |
| Androgen receptor binding | + | 0.7297 | 72.97% |
| Thyroid receptor binding | + | 0.5368 | 53.68% |
| Glucocorticoid receptor binding | + | 0.6978 | 69.78% |
| Aromatase binding | + | 0.6074 | 60.74% |
| PPAR gamma | + | 0.5430 | 54.30% |
| Honey bee toxicity | - | 0.7399 | 73.99% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7604 | 76.04% |
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 | 96.93% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.44% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.69% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.50% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.08% | 94.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.65% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.41% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.89% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.38% | 98.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.78% | 86.92% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 84.84% | 97.28% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.92% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.77% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.16% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.05% | 89.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.10% | 94.80% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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