3a-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid

Details

• Internal ID: 0e291801-fd6e-48df-895f-2114d762b8ca
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3a-[4,5-dihydroxy-6-(hydroxymethyl)-3-[5-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-9-hydroxy-5b,8,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-5a-carboxylic acid
• InChI: InChI=1S/C52H82O23/c1-21(2)22-9-14-51(15-16-52(46(65)66)23(31(22)51)7-8-29-49(5)12-11-30(57)48(3,4)28(49)10-13-50(29,52)6)47(67)75-45-40(36(62)34(60)27(18-54)71-45)73-44-41(74-43-38(64)35(61)33(59)26(17-53)70-43)39(25(56)20-69-44)72-42-37(63)32(58)24(55)19-68-42/h22-45,53-64H,1,7-20H2,2-6H3,(H,65,66)
• InChI Key: LHNFJBJWDADWSE-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: 0.30

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
CHEMBL233	P35372	Mu opioid receptor	97.68%	97.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.65%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.31%	91.11%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	92.80%	96.38%
CHEMBL2581	P07339	Cathepsin D	92.75%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.71%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.22%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.91%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.54%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.63%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.06%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.78%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.68%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.64%	97.09%
CHEMBL5255	O00206	Toll-like receptor 4	86.95%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	86.62%	91.19%
CHEMBL5028	O14672	ADAM10	86.41%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	86.28%	95.93%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	86.10%	96.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.85%	94.33%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	84.53%	82.50%
CHEMBL237	P41145	Kappa opioid receptor	84.35%	98.10%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.01%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.73%	97.86%
CHEMBL4040	P28482	MAP kinase ERK2	83.42%	83.82%
CHEMBL2514	O95665	Neurotensin receptor 2	82.42%	100.00%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	81.72%	85.83%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.19%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.29%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.13%	96.21%

Plants that contains it

• Elissarrhena longipes

Cross-Links

• PubChem: 73102017
• LOTUS: LTS0075406
• wikiData: Q105151863