6-[[22-Acetyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 5786a901-cb76-47a3-973a-62639cc46174
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[22-acetyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1C(C23C(CC1(C)C)C4(CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)C)OC3O)OC(=O)C
• InChI: InChI=1S/C61H96O28/c1-12-23(2)49(77)88-46-47(80-25(4)64)61-30(19-55(46,5)6)60(89-54(61)78)18-14-29-57(9)16-15-32(56(7,8)28(57)13-17-58(29,10)59(60,11)20-31(61)65)83-53-45(87-51-40(73)37(70)34(67)26(21-62)81-51)42(41(74)43(85-53)48(75)76)84-52-44(38(71)35(68)27(22-63)82-52)86-50-39(72)36(69)33(66)24(3)79-50/h12,24,26-47,50-54,62-63,65-74,78H,13-22H2,1-11H3,(H,75,76)
• InChI Key: ZEOWMNKTWBTFAT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₉₆O₂₈
• Molecular Weight: 1277.40 g/mol
• Exact Mass: 1276.60881240 g/mol
• Topological Polar Surface Area (TPSA): 436.00 Ų
• XlogP: 0.80

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.44%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.26%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	94.26%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.75%	97.36%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.33%	93.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.73%	91.24%
CHEMBL2581	P07339	Cathepsin D	88.51%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.08%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	87.31%	98.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.87%	89.00%
CHEMBL5255	O00206	Toll-like receptor 4	86.58%	92.50%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	85.84%	95.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.75%	100.00%
CHEMBL4302	P08183	P-glycoprotein 1	84.91%	92.98%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.55%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.34%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.90%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.16%	91.07%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.11%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	82.58%	91.19%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.09%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.71%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.45%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.05%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.71%	95.56%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 163004988
• LOTUS: LTS0216081
• wikiData: Q105373473