Yuchasaponin A

Details

• Internal ID: d93e4707-8e51-4a5b-8f25-53b67cecc1ab
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9,10-bis[[(E)-2-methylbut-2-enoyl]oxy]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(C(C2O)O)C)C)(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)OC(=O)C(=CC)C
• SMILES (Isomeric): C/C=C(\C)/C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C(=C/C)/C
• InChI: InChI=1S/C64H100O28/c1-13-25(3)53(81)91-50-51(92-54(82)26(4)14-2)64(24-67)29(21-59(50,6)7)28-15-16-33-61(10)19-18-34(60(8,9)32(61)17-20-62(33,11)63(28,12)48(77)49(64)78)86-58-47(90-56-42(75)39(72)36(69)30(22-65)84-56)44(43(76)45(88-58)52(79)80)87-57-46(40(73)37(70)31(23-66)85-57)89-55-41(74)38(71)35(68)27(5)83-55/h13-15,27,29-51,55-58,65-78H,16-24H2,1-12H3,(H,79,80)/b25-13+,26-14+/t27-,29-,30+,31+,32-,33+,34-,35-,36+,37-,38+,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49+,50-,51-,55-,56-,57-,58+,61-,62+,63-,64-/m0/s1
• InChI Key: MWOHZWYDIQDYSO-CAMGZPBRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₂₈
• Molecular Weight: 1317.50 g/mol
• Exact Mass: 1316.64011253 g/mol
• Topological Polar Surface Area (TPSA): 447.00 Ų
• XlogP: 1.60

Synonyms

• CHEMBL2087228

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	99.13%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	96.28%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.81%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.70%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.30%	97.36%
CHEMBL2581	P07339	Cathepsin D	88.86%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.62%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.09%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.25%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.14%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.12%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.01%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.52%	96.21%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.30%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.22%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.51%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.24%	100.00%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	80.98%	81.11%
CHEMBL5028	O14672	ADAM10	80.89%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.71%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.06%	97.09%

Plants that contains it

• Camellia japonica
• Camellia oleifera

Cross-Links

• PubChem: 25232481
• LOTUS: LTS0090225
• wikiData: Q105173690