Virescenoside Z17

Details

• Internal ID: cb76e515-0ff8-4f3a-ae02-d1c75cc9f9af
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: butyl (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): CCCCOC(=O)C1C(C(C(C(O1)OCC2(C3CC=C4CC(CCC4C3(CC(C2O)O)C)(C)C=C)C)O)O)O
• SMILES (Isomeric): CCCCOC(=O)[C@@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@]2([C@@H]3CC=C4C[C@@](CCC4[C@]3(C[C@H]([C@@H]2O)O)C)(C)C=C)C)O)O)O
• InChI: InChI=1S/C30H48O9/c1-6-8-13-37-26(36)24-22(33)21(32)23(34)27(39-24)38-16-30(5)20-10-9-17-14-28(3,7-2)12-11-18(17)29(20,4)15-19(31)25(30)35/h7,9,18-25,27,31-35H,2,6,8,10-16H2,1,3-5H3/t18?,19-,20-,21-,22+,23+,24+,25+,27-,28+,29-,30-/m1/s1
• InChI Key: WKZOLSGWPUVAEN-KNPGLHBASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₈O₉
• Molecular Weight: 552.70 g/mol
• Exact Mass: 552.32983310 g/mol
• Topological Polar Surface Area (TPSA): 146.00 Ų
• XlogP: 3.30

Synonyms

• butyl (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
• Butyl (2S,3S,4R,5S,6R)-6-(((1S,2R,3R,4ar,7S,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl)methoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
• butyl (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
• Butyl (2S,3S,4R,5S,6R)-6-{[(1S,2R,3R,4ar,7S,10ar)-7-ethenyl-2,3-dihydroxy-1,4a,7-trimethyl-1,2,3,4,4a,4b,5,6,7,8,10,10a-dodecahydrophenanthren-1-yl]methoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
• RefChem:194415
• CHEBI:209060

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.53%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.27%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.62%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.52%	90.17%
CHEMBL2664	P23526	Adenosylhomocysteinase	93.84%	86.67%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.51%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.32%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.26%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.15%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.09%	86.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.71%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.57%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.17%	91.24%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.39%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.74%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.28%	82.69%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.15%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.03%	95.56%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	83.99%	95.52%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.40%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.25%	91.07%
CHEMBL5028	O14672	ADAM10	83.01%	97.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.87%	92.62%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.75%	97.53%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.37%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683089
• LOTUS: LTS0095368
• wikiData: Q105307819