(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 3f887e3a-17cf-4471-b8bf-02f3dfb511b6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)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]3[C@@]([C@H]1CC=C4[C@]2(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@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C
• InChI: InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24+,25+,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1
• InChI Key: LFWLYNKBYSIXAH-DMHUOPMFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₆O₁₆
• Molecular Weight: 827.00 g/mol
• Exact Mass: 826.43508601 g/mol
• Topological Polar Surface Area (TPSA): 273.00 Ų
• XlogP: 1.80

Synonyms

• 106074-96-8
• DTXSID201317890

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	99.04%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.82%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.59%	93.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.55%	97.36%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.37%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	84.21%	92.50%
CHEMBL2581	P07339	Cathepsin D	83.94%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.80%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.01%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.39%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.68%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	80.98%	90.17%

Plants that contains it

• Amaranthus caudatus
• Medicago hybrida
• Medicago sativa

Cross-Links

• PubChem: 21768763
• LOTUS: LTS0149568
• wikiData: Q105151184