(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol

Details

• Internal ID: bb727788-ae81-4867-aa79-84b801d546a7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S)-2-[(3S,5R,7S,8R,9R,10S,13R,14R,17S)-7-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1CCC3C2(C(CC4C3(CCC(C4(C)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)C)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1CC[C@H]3[C@]2([C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C
• InChI: InChI=1S/C48H82O18/c1-22(2)10-9-15-47(7,66-43-40(60)37(57)34(54)27(64-43)21-61-41-38(58)35(55)32(52)25(19-49)62-41)24-13-17-46(6)23(24)11-12-28-45(5)16-14-31(44(3,4)29(45)18-30(51)48(28,46)8)65-42-39(59)36(56)33(53)26(20-50)63-42/h10,23-43,49-60H,9,11-21H2,1-8H3/t23-,24+,25-,26-,27-,28-,29+,30+,31+,32-,33-,34-,35+,36+,37+,38-,39-,40-,41-,42+,43+,45-,46-,47+,48+/m1/s1
• InChI Key: WUNAVOYUSCHXAG-YWXTZMTPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₁₈
• Molecular Weight: 947.20 g/mol
• Exact Mass: 946.55011576 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

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	97.88%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.95%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.40%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.92%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.79%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.11%	96.09%
CHEMBL259	P32245	Melanocortin receptor 4	87.79%	95.38%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.22%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	87.13%	97.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.72%	93.04%
CHEMBL226	P30542	Adenosine A1 receptor	86.45%	95.93%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.92%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.55%	92.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.27%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.85%	92.62%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.71%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	82.62%	94.75%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.46%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.28%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.14%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.13%	95.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.10%	99.17%
CHEMBL206	P03372	Estrogen receptor alpha	81.07%	97.64%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.51%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.09%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	80.03%	94.73%

Plants that contains it

• Luffa operculata

Cross-Links

• PubChem: 162952254
• LOTUS: LTS0083727
• wikiData: Q105313160