Virescenoside Z12
| Internal ID | 27657133-eaa5-4378-ae91-756bc51db034 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides |
| IUPAC Name | methyl (2S,3S,4R,5S,6R)-6-[[(1S,2S,4aR,7S,10aR)-7-ethenyl-2-hydroxy-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3,4,5-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O8/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/h6-7,16-22,24,28-31H,1,8-14H2,2-5H3/t16?,17-,18+,19-,20+,21+,22+,24-,25+,26-,27-/m1/s1 |
| InChI Key | MYEPCHXCFWQBAY-KURVZBDCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O8 |
| Molecular Weight | 494.60 g/mol |
| Exact Mass | 494.28796829 g/mol |
| Topological Polar Surface Area (TPSA) | 126.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.09 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8535 | 85.35% |
| Caco-2 | - | 0.7643 | 76.43% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 0.7193 | 71.93% |
| OATP1B1 inhibitior | + | 0.8863 | 88.63% |
| OATP1B3 inhibitior | + | 0.8269 | 82.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.5339 | 53.39% |
| P-glycoprotein inhibitior | - | 0.5097 | 50.97% |
| P-glycoprotein substrate | - | 0.6616 | 66.16% |
| CYP3A4 substrate | + | 0.7095 | 70.95% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8773 | 87.73% |
| CYP3A4 inhibition | - | 0.8313 | 83.13% |
| CYP2C9 inhibition | - | 0.8626 | 86.26% |
| CYP2C19 inhibition | - | 0.8190 | 81.90% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.7887 | 78.87% |
| CYP2C8 inhibition | + | 0.6382 | 63.82% |
| CYP inhibitory promiscuity | - | 0.9514 | 95.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7196 | 71.96% |
| Eye corrosion | - | 0.9893 | 98.93% |
| Eye irritation | - | 0.9500 | 95.00% |
| Skin irritation | - | 0.5205 | 52.05% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7914 | 79.14% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.6673 | 66.73% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5756 | 57.56% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.6698 | 66.98% |
| Androgen receptor binding | + | 0.6878 | 68.78% |
| Thyroid receptor binding | + | 0.5591 | 55.91% |
| Glucocorticoid receptor binding | + | 0.6964 | 69.64% |
| Aromatase binding | + | 0.6744 | 67.44% |
| PPAR gamma | + | 0.5532 | 55.32% |
| Honey bee toxicity | - | 0.7183 | 71.83% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9710 | 97.10% |
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 | 97.44% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.86% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.51% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.91% | 95.89% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.83% | 83.82% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.69% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 86.41% | 97.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.02% | 94.73% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.01% | 95.71% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.52% | 89.67% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.37% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.26% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.17% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.87% | 100.00% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.86% | 85.49% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.00% | 96.43% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.96% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.52% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146683084 |
| LOTUS | LTS0248296 |
| wikiData | Q105174847 |