Virescenoside Z16
| Internal ID | 74432baf-f85d-452b-8151-76599fe91fa8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl (2S,3S,4R,5S,6R)-6-[[(1S,4aR,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-2-oxo-3,4,4b,5,6,8,10,10a-octahydrophenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O8/c1-6-25(2)11-9-16-15(13-25)7-8-17-26(16,3)12-10-18(28)27(17,4)14-34-24-21(31)19(29)20(30)22(35-24)23(32)33-5/h6-7,16-17,19-22,24,29-31H,1,8-14H2,2-5H3/t16?,17-,19-,20+,21+,22+,24-,25+,26-,27-/m1/s1 |
| InChI Key | AFCGZFYPNXLELT-DSVAUYBPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O8 |
| Molecular Weight | 492.60 g/mol |
| Exact Mass | 492.27231823 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.30 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7479 | 74.79% |
| Caco-2 | - | 0.7516 | 75.16% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8112 | 81.12% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.8922 | 89.22% |
| OATP1B3 inhibitior | + | 0.8831 | 88.31% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6021 | 60.21% |
| BSEP inhibitior | + | 0.5950 | 59.50% |
| P-glycoprotein inhibitior | - | 0.4339 | 43.39% |
| P-glycoprotein substrate | - | 0.6802 | 68.02% |
| CYP3A4 substrate | + | 0.6850 | 68.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.7878 | 78.78% |
| CYP2C9 inhibition | - | 0.9026 | 90.26% |
| CYP2C19 inhibition | - | 0.8703 | 87.03% |
| CYP2D6 inhibition | - | 0.9404 | 94.04% |
| CYP1A2 inhibition | - | 0.7170 | 71.70% |
| CYP2C8 inhibition | + | 0.6057 | 60.57% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9883 | 98.83% |
| Eye irritation | - | 0.9494 | 94.94% |
| Skin irritation | - | 0.5237 | 52.37% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6748 | 67.48% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6601 | 66.01% |
| skin sensitisation | - | 0.8870 | 88.70% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5711 | 57.11% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.6771 | 67.71% |
| Androgen receptor binding | + | 0.6704 | 67.04% |
| Thyroid receptor binding | + | 0.5633 | 56.33% |
| Glucocorticoid receptor binding | + | 0.7610 | 76.10% |
| Aromatase binding | + | 0.6981 | 69.81% |
| PPAR gamma | - | 0.5209 | 52.09% |
| Honey bee toxicity | - | 0.7465 | 74.65% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9841 | 98.41% |
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 | 98.93% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.80% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.72% | 94.45% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 90.80% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.38% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.17% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.89% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.74% | 92.62% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 87.50% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.40% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.94% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.74% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.86% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.66% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.79% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.66% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.78% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.03% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.91% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 81.41% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.08% | 94.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.82% | 91.24% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 80.66% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.29% | 92.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.27% | 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 | 146683088 |
| LOTUS | LTS0020931 |
| wikiData | Q104910974 |