Wiedemanninoside C
| Internal ID | 3a425579-eca5-4041-bed4-512ca133a045 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | [(2R,3R,4R,5R,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-2-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| SMILES (Canonical) | CC1C(C(C(C(O1)COC2C(C(OC(C2OC(=O)C=CC3=CC(=C(C=C3)O)OC)COC4C(C(C(C(O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)CO[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| InChI | InChI=1S/C37H50O20/c1-16-27(43)30(46)29(45)24(54-16)14-52-35-33(49)37(51-10-9-18-3-6-19(39)21(41)11-18)56-25(15-53-36-32(48)31(47)28(44)23(13-38)55-36)34(35)57-26(42)8-5-17-4-7-20(40)22(12-17)50-2/h3-8,11-12,16,23-25,27-41,43-49H,9-10,13-15H2,1-2H3/b8-5+/t16-,23+,24-,25+,27-,28+,29-,30+,31-,32+,33+,34+,35+,36+,37+/m0/s1 |
| InChI Key | VXIDKCBQSBYAOT-UZIHOKFYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C37H50O20 |
| Molecular Weight | 814.80 g/mol |
| Exact Mass | 814.28954398 g/mol |
| Topological Polar Surface Area (TPSA) | 313.00 Ų |
| XlogP | -1.90 |
| Atomic LogP (AlogP) | -2.85 |
| H-Bond Acceptor | 20 |
| H-Bond Donor | 11 |
| Rotatable Bonds | 15 |
| CHEMBL590470 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.7885 | 78.85% |
| Caco-2 | - | 0.8951 | 89.51% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.7310 | 73.10% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8457 | 84.57% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.8245 | 82.45% |
| P-glycoprotein inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein substrate | + | 0.5143 | 51.43% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8626 | 86.26% |
| CYP3A4 inhibition | - | 0.9006 | 90.06% |
| CYP2C9 inhibition | - | 0.7931 | 79.31% |
| CYP2C19 inhibition | - | 0.8597 | 85.97% |
| CYP2D6 inhibition | - | 0.9117 | 91.17% |
| CYP1A2 inhibition | - | 0.8725 | 87.25% |
| CYP2C8 inhibition | + | 0.7926 | 79.26% |
| CYP inhibitory promiscuity | - | 0.7393 | 73.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.7017 | 70.17% |
| Eye corrosion | - | 0.9906 | 99.06% |
| Eye irritation | - | 0.9172 | 91.72% |
| Skin irritation | - | 0.8330 | 83.30% |
| Skin corrosion | - | 0.9544 | 95.44% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7340 | 73.40% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.9250 | 92.50% |
| skin sensitisation | - | 0.8571 | 85.71% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.9642 | 96.42% |
| Acute Oral Toxicity (c) | III | 0.7791 | 77.91% |
| Estrogen receptor binding | + | 0.8032 | 80.32% |
| Androgen receptor binding | - | 0.7557 | 75.57% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6321 | 63.21% |
| Aromatase binding | + | 0.5451 | 54.51% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.6925 | 69.25% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.7253 | 72.53% |
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 | 99.61% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 98.22% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.01% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.98% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.66% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 94.38% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.63% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.30% | 96.95% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 92.08% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.96% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.48% | 91.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.36% | 90.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.98% | 80.78% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.29% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.94% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.33% | 92.62% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.14% | 97.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 46228753 |
| LOTUS | LTS0246833 |
| wikiData | Q105298519 |