methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: 4d7e4104-232a-4cdc-91d5-7ff3650b60f1
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4-dihydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)C(=O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)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(C[C@H]5O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)OC)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C43H70O14/c1-38(2)17-22-21-9-10-25-40(4)13-12-27(41(5,20-45)24(40)11-14-43(25,7)42(21,6)16-15-39(22,3)26(46)18-38)55-37-34(31(50)30(49)33(56-37)35(52)53-8)57-36-32(51)29(48)28(47)23(19-44)54-36/h9,22-34,36-37,44-51H,10-20H2,1-8H3/t22-,23+,24+,25+,26+,27-,28+,29-,30-,31-,32+,33-,34+,36-,37+,39+,40-,41+,42+,43+/m0/s1
• InChI Key: BMLHAAYMHXIWOH-SSCRXYMISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₀O₁₄
• Molecular Weight: 811.00 g/mol
• Exact Mass: 810.47655690 g/mol
• Topological Polar Surface Area (TPSA): 225.00 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	96.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.57%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.75%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	90.48%	94.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.29%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.47%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.69%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.75%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.26%	97.25%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.12%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.82%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.93%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.57%	92.62%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.09%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.82%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.19%	93.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.88%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.95%	96.21%
CHEMBL3401	O75469	Pregnane X receptor	80.74%	94.73%
CHEMBL5028	O14672	ADAM10	80.64%	97.50%

Plants that contains it

• Galega officinalis

Cross-Links

• PubChem: 21629870
• LOTUS: LTS0091516
• wikiData: Q104938441