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

Details

• Internal ID: 793cca42-a98c-4220-b2a9-759d4d3fefef
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-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(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(CO7)(CO)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@H]7[C@@H]([C@](CO7)(CO)O)O)C)C)(C)CO)O
• InChI: InChI=1S/C41H66O13/c1-35(2)13-15-40(34(49)54-32-30(29(47)28(46)24(18-42)52-32)53-33-31(48)41(50,20-44)21-51-33)16-14-38(5)22(23(40)17-35)7-8-26-36(3)11-10-27(45)37(4,19-43)25(36)9-12-39(26,38)6/h7,23-33,42-48,50H,8-21H2,1-6H3/t23-,24+,25+,26+,27-,28+,29-,30+,31-,32-,33-,36-,37-,38+,39+,40-,41+/m0/s1
• InChI Key: ILUVVNPGQVGPRW-YKVIZNTGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₆O₁₃
• Molecular Weight: 767.00 g/mol
• Exact Mass: 766.45034216 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 3.80

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	96.68%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.44%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.30%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.34%	95.17%
CHEMBL4302	P08183	P-glycoprotein 1	92.61%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.82%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.66%	86.92%
CHEMBL226	P30542	Adenosine A1 receptor	90.22%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.16%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.01%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.64%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.17%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.34%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.68%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.57%	96.77%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.51%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	82.13%	94.23%
CHEMBL2581	P07339	Cathepsin D	81.99%	98.95%
CHEMBL5255	O00206	Toll-like receptor 4	81.26%	92.50%
CHEMBL5028	O14672	ADAM10	81.15%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.99%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.86%	97.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101682278
• LOTUS: LTS0085174
• wikiData: Q105115482