Virescenoside Z13
| Internal ID | 6355d238-8a95-4541-b06b-c8a2e2cbb9f2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides |
| IUPAC Name | methyl (2S,3S,4R,5S,6R)-6-[[(1S,2R,3R,4aR,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-trihydroxyoxane-2-carboxylate |
| SMILES (Canonical) | CC1(CCC2C(=CCC3C2(CC(C(C3(C)COC4C(C(C(C(O4)C(=O)OC)O)O)O)O)O)C)C1)C=C |
| SMILES (Isomeric) | C[C@@]1(CCC2C(=CC[C@@H]3[C@@]2(C[C@H]([C@@H]([C@]3(C)CO[C@H]4[C@H]([C@@H]([C@@H]([C@H](O4)C(=O)OC)O)O)O)O)O)C)C1)C=C |
| InChI | InChI=1S/C27H42O9/c1-6-25(2)10-9-15-14(11-25)7-8-17-26(15,3)12-16(28)22(32)27(17,4)13-35-24-20(31)18(29)19(30)21(36-24)23(33)34-5/h6-7,15-22,24,28-32H,1,8-13H2,2-5H3/t15?,16-,17-,18-,19+,20+,21+,22+,24-,25+,26-,27-/m1/s1 |
| InChI Key | OUXPXJLCEJNSBY-UUKKESKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O9 |
| Molecular Weight | 510.60 g/mol |
| Exact Mass | 510.28288291 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8535 | 85.35% |
| Caco-2 | - | 0.7862 | 78.62% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7858 | 78.58% |
| OATP2B1 inhibitior | - | 0.7221 | 72.21% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.8269 | 82.69% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8042 | 80.42% |
| BSEP inhibitior | - | 0.5140 | 51.40% |
| P-glycoprotein inhibitior | - | 0.5310 | 53.10% |
| P-glycoprotein substrate | - | 0.6365 | 63.65% |
| CYP3A4 substrate | + | 0.7036 | 70.36% |
| 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 | + | 0.6272 | 62.72% |
| 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 | - | 0.9453 | 94.53% |
| 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 | + | 0.7204 | 72.04% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | - | 0.7048 | 70.48% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.6829 | 68.29% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.6214 | 62.14% |
| Androgen receptor binding | + | 0.6899 | 68.99% |
| Thyroid receptor binding | + | 0.5620 | 56.20% |
| Glucocorticoid receptor binding | + | 0.6776 | 67.76% |
| Aromatase binding | + | 0.6805 | 68.05% |
| PPAR gamma | + | 0.5600 | 56.00% |
| Honey bee toxicity | - | 0.7300 | 73.00% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 98.96% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.86% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.79% | 83.82% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 90.96% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.91% | 91.07% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.32% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.29% | 90.17% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 86.40% | 86.67% |
| CHEMBL5028 | O14672 | ADAM10 | 86.21% | 97.50% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.18% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.04% | 94.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.73% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.12% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.78% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.42% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.42% | 94.73% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.71% | 92.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.24% | 92.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.21% | 91.24% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.19% | 95.50% |
| CHEMBL1859 | O95180 | Voltage-gated T-type calcium channel alpha-1H subunit | 81.17% | 98.57% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.13% | 96.77% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 80.93% | 97.53% |
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 | 146683085 |
| LOTUS | LTS0133234 |
| wikiData | Q105200518 |