(2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid

Details

• Internal ID: 9a32dc4a-d5ba-469f-a12f-7ba4b5aa496c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(carboxymethoxy)-3,8-dihydroxy-2,4a,5,7,8,8a-hexahydropyrano[3,4-b][1,4]dioxine-3,5-dicarboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C7C(C(O6)C(=O)O)OC(C(O7)OCC(=O)O)(C(=O)O)O)O)C)C)C2C1)C)C(=O)OC8C(C(C(C(O8)CO)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@@H]8[C@@H]([C@H](O7)C(=O)O)O[C@]([C@H](O8)OCC(=O)O)(C(=O)O)O)O
• InChI: InChI=1S/C47H70O20/c1-41(2)14-16-46(39(59)66-36-30(53)29(52)28(51)23(19-48)62-36)17-15-44(6)21(22(46)18-41)8-9-25-43(5)12-11-26(42(3,4)24(43)10-13-45(25,44)7)63-37-31(54)32-33(34(64-37)35(55)56)67-47(60,38(57)58)40(65-32)61-20-27(49)50/h8,22-26,28-34,36-37,40,48,51-54,60H,9-20H2,1-7H3,(H,49,50)(H,55,56)(H,57,58)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,43-,44+,45+,46-,47-/m0/s1
• InChI Key: UOGGJUUNBPSGHY-YMWFORGISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₀O₂₀
• Molecular Weight: 955.00 g/mol
• Exact Mass: 954.44604462 g/mol
• Topological Polar Surface Area (TPSA): 315.00 Ų
• XlogP: 3.10

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	98.03%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.78%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.74%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.73%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.00%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.81%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.55%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.77%	92.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.70%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.62%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.49%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.73%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.73%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.18%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.51%	94.08%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.23%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.96%	96.21%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%

Plants that contains it

• Basella alba
• Beta vulgaris

Cross-Links

• PubChem: 101926716
• LOTUS: LTS0082157
• wikiData: Q105276337