(2S,3R,4aS,5S,7R,8R,8aR)-7-[[(3S,4S,4aS,6aR,6bS,8aS,12aS,14aR,14bR)-4-carboxy-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: 09917697-4b45-48f5-9e2d-96e90a53d87a
• 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-carboxy-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)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)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/C47H68O22/c1-41(2)13-15-46(39(61)68-35-29(53)28(52)27(51)22(18-48)64-35)16-14-43(4)20(21(46)17-41)7-8-23-42(3)11-10-25(45(6,37(57)58)24(42)9-12-44(23,43)5)65-36-30(54)31-32(33(66-36)34(55)56)69-47(62,38(59)60)40(67-31)63-19-26(49)50/h7,21-25,27-33,35-36,40,48,51-54,62H,8-19H2,1-6H3,(H,49,50)(H,55,56)(H,57,58)(H,59,60)/t21-,22+,23+,24-,25-,27+,28-,29+,30+,31+,32-,33-,35-,36+,40-,42+,43+,44+,45-,46-,47-/m0/s1
• InChI Key: CSVNFXHGUWHHIF-ILFSFEHUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₈O₂₂
• Molecular Weight: 985.00 g/mol
• Exact Mass: 984.42022379 g/mol
• Topological Polar Surface Area (TPSA): 352.00 Ų
• XlogP: 1.80

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	98.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.75%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	95.28%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.78%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.75%	93.00%
CHEMBL2581	P07339	Cathepsin D	90.87%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.84%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.29%	97.36%
CHEMBL340	P08684	Cytochrome P450 3A4	87.40%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.74%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.40%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.39%	94.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.16%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.66%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.37%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.23%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.14%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.87%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.02%	96.90%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.59%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.17%	100.00%
CHEMBL5028	O14672	ADAM10	80.01%	97.50%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 162990906
• LOTUS: LTS0006623
• wikiData: Q104969595