(2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,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]-4-[(S)-carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: 660f966a-7917-4127-a630-7bae1c8e5f46
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aS,6aR,6bS,8aS,12aS,14aS,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]-4-[(S)-carboxy(carboxymethoxy)methoxy]-3,5-dihydroxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)OC6C(C(C(C(O6)C(=O)O)O)OC(C(=O)O)OCC(=O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)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]([C@@H]([C@H](O7)C(=O)O)O)O[C@@H](C(=O)O)OCC(=O)O)O
• InChI: InChI=1S/C46H70O19/c1-41(2)14-16-46(40(59)65-37-30(52)29(51)28(50)23(19-47)61-37)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)62-38-32(54)33(31(53)34(64-38)35(55)56)63-39(36(57)58)60-20-27(48)49/h8,22-26,28-34,37-39,47,50-54H,9-20H2,1-7H3,(H,48,49)(H,55,56)(H,57,58)/t22-,23+,24+,25-,26-,28+,29-,30+,31-,32+,33-,34-,37-,38+,39-,43-,44+,45+,46-/m0/s1
• InChI Key: DVEJWYUSLPQXTD-PLSYMVPWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₀O₁₉
• Molecular Weight: 927.00 g/mol
• Exact Mass: 926.45113000 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 4.00

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	97.66%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.01%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.81%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.72%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.11%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.87%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	85.88%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.78%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	84.73%	92.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	84.70%	94.23%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.37%	86.92%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.60%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.91%	95.89%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.57%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.40%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.29%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.99%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.27%	100.00%

Plants that contains it

• Basella alba

Cross-Links

• PubChem: 162895475
• LOTUS: LTS0019758
• wikiData: Q104989940