[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 9ab930e5-10ce-4c70-be1e-e0e8a7cea323
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(CO6)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)CO)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)C
• InChI: InChI=1S/C41H66O14/c1-36(2)11-13-41(35(51)55-34-31(50)29(48)28(47)24(17-42)53-34)14-12-39(5)20(21(41)15-36)7-8-26-37(3)16-22(44)32(54-33-30(49)27(46)23(45)18-52-33)38(4,19-43)25(37)9-10-40(26,39)6/h7,21-34,42-50H,8-19H2,1-6H3/t21-,22-,23-,24+,25+,26+,27-,28+,29-,30+,31+,32-,33-,34-,37-,38-,39+,40+,41-/m0/s1
• InChI Key: RTFKMVMUZLBFEW-SBAQFPBZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₄
• Molecular Weight: 783.00 g/mol
• Exact Mass: 782.44525677 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.00

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	98.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.96%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.66%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.32%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.91%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.39%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.00%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.56%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.42%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.68%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.27%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.00%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.45%	91.07%
CHEMBL2581	P07339	Cathepsin D	83.39%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.41%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.39%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.69%	95.89%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.64%	95.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.25%	93.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.07%	86.92%

Plants that contains it

• Medicago arabica

Cross-Links

• PubChem: 101726448
• LOTUS: LTS0214449
• wikiData: Q105245114