(2S,3R,4S,5S,6R)-2-[[(2S,4aS,4bS,6aS,7R,12aR)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 2b05a3f5-c8ed-4807-aae7-2ffff5a5db5d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[[(2S,4aS,4bS,6aS,7R,12aR)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-7-hydroxy-8-(hydroxymethyl)-8-(5-hydroxy-4-methylpent-3-enyl)-1,4a,10a,10b-tetramethyl-3,4,4b,5,6,6a,7,9,10,11,12,12a-dodecahydro-2H-chrysen-1-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• InChI: InChI=1S/C48H82O20/c1-23(17-49)7-6-12-48(21-53)16-15-46(4)24(40(48)62)8-9-29-44(2)13-11-30(45(3,28(44)10-14-47(29,46)5)22-63-41-37(60)34(57)31(54)25(18-50)64-41)67-43-39(36(59)33(56)27(20-52)66-43)68-42-38(61)35(58)32(55)26(19-51)65-42/h7,24-43,49-62H,6,8-22H2,1-5H3/t24-,25-,26-,27-,28-,29+,30+,31-,32-,33-,34+,35+,36+,37-,38-,39-,40-,41+,42-,43-,44-,45?,46?,47?,48?/m1/s1
• InChI Key: QGMUCGXWCKWHRJ-XPHKEDLPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 0.60

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	96.53%	91.11%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.30%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.29%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.95%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.89%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.94%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.39%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.33%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.54%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.42%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	85.23%	92.86%
CHEMBL3589	P55263	Adenosine kinase	84.15%	98.05%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.86%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.54%	99.17%
CHEMBL233	P35372	Mu opioid receptor	82.87%	97.93%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.01%	89.00%
CHEMBL1974	P36888	Tyrosine-protein kinase receptor FLT3	81.54%	91.83%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.40%	95.56%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.17%	97.50%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.99%	96.67%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.93%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.35%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

• Impatiens balsamina

Cross-Links

• PubChem: 138108220
• LOTUS: LTS0094640
• wikiData: Q104402938