Virescenoside R
| Internal ID | 9caf6efe-5ee8-4b03-96fd-56fe9da806ce |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | (2R,3S,4R,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[[(1S,2R,3R,4aR,4bS,7S,10aR)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H52O13/c1-5-30(2)9-8-16-15(10-30)6-7-20-31(16,3)11-17(34)27(41)32(20,4)14-43-29-26(40)24(38)22(36)19(45-29)13-42-28-25(39)23(37)21(35)18(12-33)44-28/h5-6,16-29,33-41H,1,7-14H2,2-4H3/t16-,17+,18+,19+,20+,21+,22+,23+,24-,25-,26+,27-,28+,29-,30-,31+,32+/m0/s1 |
| InChI Key | QLNIKMOZYWMKSZ-GKSJISOCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O13 |
| Molecular Weight | 644.70 g/mol |
| Exact Mass | 644.34079171 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | -1.30 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 9 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6197 | 61.97% |
| Caco-2 | - | 0.8732 | 87.32% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.6938 | 69.38% |
| OATP2B1 inhibitior | - | 0.8654 | 86.54% |
| OATP1B1 inhibitior | + | 0.8723 | 87.23% |
| OATP1B3 inhibitior | - | 0.2821 | 28.21% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5211 | 52.11% |
| P-glycoprotein inhibitior | + | 0.6066 | 60.66% |
| P-glycoprotein substrate | - | 0.7252 | 72.52% |
| CYP3A4 substrate | + | 0.6806 | 68.06% |
| CYP2C9 substrate | - | 0.8025 | 80.25% |
| CYP2D6 substrate | - | 0.8264 | 82.64% |
| CYP3A4 inhibition | - | 0.9019 | 90.19% |
| CYP2C9 inhibition | - | 0.9041 | 90.41% |
| CYP2C19 inhibition | - | 0.8846 | 88.46% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.8862 | 88.62% |
| CYP2C8 inhibition | + | 0.5619 | 56.19% |
| CYP inhibitory promiscuity | - | 0.9649 | 96.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6458 | 64.58% |
| Eye corrosion | - | 0.9885 | 98.85% |
| Eye irritation | - | 0.9338 | 93.38% |
| Skin irritation | - | 0.5769 | 57.69% |
| Skin corrosion | - | 0.9444 | 94.44% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8887 | 88.87% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.7622 | 76.22% |
| skin sensitisation | - | 0.9007 | 90.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5561 | 55.61% |
| Acute Oral Toxicity (c) | III | 0.6356 | 63.56% |
| Estrogen receptor binding | + | 0.6805 | 68.05% |
| Androgen receptor binding | + | 0.6787 | 67.87% |
| Thyroid receptor binding | - | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.5502 | 55.02% |
| Aromatase binding | + | 0.6714 | 67.14% |
| PPAR gamma | + | 0.6244 | 62.44% |
| Honey bee toxicity | - | 0.7410 | 74.10% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9420 | 94.20% |
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 | 99.19% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.50% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.77% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.57% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 91.08% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.97% | 95.93% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.73% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.24% | 94.45% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 88.00% | 95.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.34% | 95.83% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 84.18% | 99.43% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.11% | 96.43% |
| CHEMBL5028 | O14672 | ADAM10 | 82.57% | 97.50% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 82.22% | 97.36% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.89% | 86.33% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.35% | 92.50% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 81.16% | 96.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.99% | 83.82% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.92% | 89.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.69% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139588531 |
| LOTUS | LTS0142302 |
| wikiData | Q105223675 |