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

Details

• Internal ID: 6b20d773-ab37-4929-a729-8f5ab5ca8d47
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(C)(C1CCC2(C1C(CC3C2(CC(C4C3(CCC(C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)O)C)O)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C
• SMILES (Isomeric): CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O)C
• InChI: InChI=1S/C47H80O18/c1-21(2)10-9-13-47(8,65-42-38(59)35(56)33(54)27(64-42)20-61-40-36(57)31(52)24(50)19-60-40)22-11-15-45(6)30(22)23(49)16-28-44(5)14-12-29(51)43(3,4)39(44)25(17-46(28,45)7)62-41-37(58)34(55)32(53)26(18-48)63-41/h10,22-42,48-59H,9,11-20H2,1-8H3/t22-,23+,24-,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,44+,45+,46+,47-/m0/s1
• InChI Key: FUNRTBXEVGIOFB-ADXARKBWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₈₀O₁₈
• Molecular Weight: 933.10 g/mol
• Exact Mass: 932.53446570 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 0.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.40%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	96.84%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.50%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.43%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.17%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.64%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.18%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.21%	92.94%
CHEMBL1914	P06276	Butyrylcholinesterase	87.94%	95.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.69%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.02%	96.90%
CHEMBL1937	Q92769	Histone deacetylase 2	84.62%	94.75%
CHEMBL259	P32245	Melanocortin receptor 4	84.55%	95.38%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.89%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.33%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.91%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.87%	97.14%
CHEMBL1977	P11473	Vitamin D receptor	82.44%	99.43%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.34%	95.83%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.96%	97.36%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	81.94%	92.86%
CHEMBL1871	P10275	Androgen Receptor	81.57%	96.43%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.81%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.72%	100.00%

Plants that contains it

• Panax notoginseng

Cross-Links

• PubChem: 101838197
• LOTUS: LTS0185807
• wikiData: Q105001856