(2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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: e4871a43-6350-40a6-a804-f5d1a5733eb8
• 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,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-4-formyl-4,6a,6b,11,11,14b-hexamethyl-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=O)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)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/C47H68O21/c1-41(2)13-15-46(39(60)67-36-30(54)29(53)28(52)23(18-48)63-36)16-14-44(5)21(22(46)17-41)7-8-25-42(3)11-10-26(43(4,20-49)24(42)9-12-45(25,44)6)64-37-31(55)32-33(34(65-37)35(56)57)68-47(61,38(58)59)40(66-32)62-19-27(50)51/h7,20,22-26,28-34,36-37,40,48,52-55,61H,8-19H2,1-6H3,(H,50,51)(H,56,57)(H,58,59)/t22-,23+,24-,25+,26-,28+,29-,30+,31+,32+,33-,34-,36-,37+,40-,42-,43-,44+,45+,46-,47-/m0/s1
• InChI Key: BZWGXDPFKVWKCE-PNOBGWEWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈O₂₁
• Molecular Weight: 969.00 g/mol
• Exact Mass: 968.42530917 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: 1.70

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.65%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	92.44%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.12%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.88%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.64%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.12%	94.23%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.72%	97.36%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.07%	94.08%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.85%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.08%	94.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.90%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	83.58%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.99%	96.90%
CHEMBL340	P08684	Cytochrome P450 3A4	82.91%	91.19%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.39%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.34%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.90%	96.21%
CHEMBL5028	O14672	ADAM10	80.61%	97.50%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 163063962
• LOTUS: LTS0055634
• wikiData: Q104950712