(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 3fea8745-1eec-4778-9729-b2c5b1c179c6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-carboxy-4-formyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)C(=O)O)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)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](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C47H72O20/c1-42(2)13-14-47(41(60)61)21(15-42)20-7-8-25-43(3)11-10-27(44(4,19-49)24(43)9-12-45(25,5)46(20,6)16-26(47)51)64-40-36(67-39-32(56)30(54)29(53)23(17-48)63-39)34(33(57)35(66-40)37(58)59)65-38-31(55)28(52)22(50)18-62-38/h7,19,21-36,38-40,48,50-57H,8-18H2,1-6H3,(H,58,59)(H,60,61)/t21-,22+,23+,24+,25+,26+,27-,28-,29+,30-,31+,32+,33-,34-,35-,36+,38-,39-,40+,43-,44-,45+,46+,47+/m0/s1
• InChI Key: KUOJCJXXMJCHIN-HWKSIROUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₂O₂₀
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.46169468 g/mol
• Topological Polar Surface Area (TPSA): 329.00 Ų
• XlogP: 1.00

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	95.89%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.56%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.00%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.75%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.12%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.72%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.70%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.99%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	84.91%	95.93%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.19%	93.00%
CHEMBL5028	O14672	ADAM10	83.06%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.11%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.50%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.26%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	80.52%	92.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.14%	89.44%

Plants that contains it

• Gypsophila paniculata

Cross-Links

• PubChem: 45258670
• LOTUS: LTS0211818
• wikiData: Q105146262