(2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: c7e04a95-bb92-46fb-b751-0875e92f045d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bR,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• InChI: InChI=1S/C58H92O28/c1-23-32(64)41(83-49-43(72)58(76,21-61)22-78-49)42(84-46-39(71)36(68)40(24(2)80-46)82-45-37(69)33(65)28(63)19-77-45)48(79-23)86-51(75)56-13-12-52(3,4)16-26(56)25-8-9-30-53(5)17-27(62)44(85-47-38(70)35(67)34(66)29(18-59)81-47)55(7,50(73)74)31(53)10-11-54(30,6)57(25,20-60)15-14-56/h8,23-24,26-49,59-72,76H,9-22H2,1-7H3,(H,73,74)/t23-,24+,26+,27+,28-,29-,30-,31-,32+,33+,34-,35+,36+,37-,38-,39-,40+,41+,42-,43+,44+,45+,46+,47+,48+,49+,53-,54-,55+,56+,57+,58-/m1/s1
• InChI Key: VEXXFAYITKBJJB-VWMUXTSQSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₈
• Molecular Weight: 1237.30 g/mol
• Exact Mass: 1236.57751227 g/mol
• Topological Polar Surface Area (TPSA): 450.00 Ų
• XlogP: -2.90

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	99.17%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.53%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.79%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.11%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.93%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.79%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.47%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.37%	95.17%
CHEMBL4302	P08183	P-glycoprotein 1	91.97%	92.98%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.37%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.45%	86.92%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.04%	83.57%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.18%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.91%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.84%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.63%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.48%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.67%	94.33%
CHEMBL340	P08684	Cytochrome P450 3A4	84.02%	91.19%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.17%	91.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.04%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	81.42%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.17%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.11%	94.00%
CHEMBL5028	O14672	ADAM10	80.67%	97.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.35%	96.77%

Plants that contains it

• Polygala japonica

Cross-Links

• PubChem: 101688930
• LOTUS: LTS0211148
• wikiData: Q105284914