(2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 9c2ec540-7832-4d41-a24d-9a2a98101b84
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-10-(2,3-dimethyloxirane-2-carbonyl)oxy-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-[(Z)-2-methylbut-2-enoyl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C57H88O23/c1-12-24(2)46(70)78-44-43(79-50(71)56(11)25(3)80-56)51(4,5)19-27-26-13-14-31-53(8)17-16-33(52(6,7)30(53)15-18-54(31,9)55(26,10)20-32(61)57(27,44)23-60)74-49-42(77-48-38(66)36(64)34(62)28(21-58)72-48)40(39(67)41(76-49)45(68)69)75-47-37(65)35(63)29(22-59)73-47/h12-13,25,27-44,47-49,58-67H,14-23H2,1-11H3,(H,68,69)/b24-12-/t25?,27-,28+,29-,30-,31+,32+,33-,34+,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,47-,48-,49+,53-,54+,55+,56?,57-/m0/s1
• InChI Key: YCRVDLCWSSFGLY-RKKYMGRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₈O₂₃
• Molecular Weight: 1141.30 g/mol
• Exact Mass: 1140.57163905 g/mol
• Topological Polar Surface Area (TPSA): 360.00 Ų
• XlogP: 3.40

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	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.46%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	92.80%	90.17%
CHEMBL2581	P07339	Cathepsin D	90.21%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.21%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.84%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.75%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.39%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.32%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.26%	91.07%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.68%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.67%	93.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.57%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.50%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.08%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.47%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.29%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.58%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.89%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.71%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.37%	95.50%
CHEMBL5028	O14672	ADAM10	81.30%	97.50%
CHEMBL1937	Q92769	Histone deacetylase 2	81.27%	94.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.23%	96.61%

Plants that contains it

• Dodonaea viscosa

Cross-Links

• PubChem: 102417930
• LOTUS: LTS0212698
• wikiData: Q105346449