(2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: ccc7b5d0-58bf-4d24-a861-151a3ab2604a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(4S,6aR,8aR,9S,10R,14bR)-9-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-10-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1O)OC6C(C(C(CO6)O)OC7C(C(C(CO7)O)O)O)O)C)C)C)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)OC9C(C(C(C(O9)CO)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@@]12CCC3(C(=CCC4[C@]3(CCC5[C@@]4(CCC([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)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)CO)O)O)O)C)C)C1CC([C@H]([C@H]2O[C@H]9[C@@H]([C@H]([C@H](CO9)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)(C)C)C
• InChI: InChI=1S/C58H94O28/c1-53(2)16-23-22-8-9-29-55(4)12-11-30(81-52-44(37(70)36(69)42(83-52)47(75)76)85-51-43(35(68)33(66)27(18-60)80-51)84-50-39(72)34(67)32(65)26(17-59)79-50)56(5,21-61)28(55)10-13-58(29,7)57(22,6)15-14-54(23,3)46(45(53)74)86-49-40(73)41(25(63)20-78-49)82-48-38(71)31(64)24(62)19-77-48/h8,23-46,48-52,59-74H,9-21H2,1-7H3,(H,75,76)/t23?,24-,25+,26-,27-,28?,29?,30?,31+,32-,33+,34+,35+,36+,37+,38-,39-,40-,41+,42+,43-,44-,45+,46-,48+,49+,50+,51+,52-,54-,55+,56-,57?,58-/m1/s1
• InChI Key: WHWHCFYJQUUYCS-ZDVGFWCHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₄O₂₈
• Molecular Weight: 1239.30 g/mol
• Exact Mass: 1238.59316234 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: -2.30

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	96.35%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.99%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.37%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.63%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.39%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.14%	97.25%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.29%	91.07%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.82%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.13%	95.89%
CHEMBL5028	O14672	ADAM10	83.20%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.75%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	81.81%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.52%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.45%	94.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.35%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.78%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.73%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.55%	90.17%

Plants that contains it

• Glycine max

Cross-Links

• PubChem: 6326064
• NPASS: NPC117096