(3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3S,5R)-3-[(4S,6S)-4,5-dihydroxy-6-methyl-3-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: ff3e3904-bc12-4cf5-8015-cdd77b1ef98b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-2-acetyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-(2-methylbut-2-enoyloxy)-22-[(E)-3-phenylprop-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3S,5R)-3-[(4S,6S)-4,5-dihydroxy-6-methyl-3-[(3S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-5-[(2S,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• InChI: InChI=1S/C76H112O33/c1-13-31(2)63(94)108-60-61(102-43(80)20-19-35-17-15-14-16-18-35)76-40(27-70(60,6)7)75(109-69(76)95)26-22-39-72(10)24-23-41(71(8,9)38(72)21-25-73(39,11)74(75,12)28-42(76)98-34(5)79)101-68-59(107-65-53(90)49(86)46(83)36(29-77)99-65)55(54(91)56(104-68)62(92)93)103-67-58(51(88)47(84)37(30-78)100-67)106-66-57(50(87)45(82)33(4)97-66)105-64-52(89)48(85)44(81)32(3)96-64/h13-20,32-33,36-42,44-61,64-69,77-78,81-91,95H,21-30H2,1-12H3,(H,92,93)/b20-19+,31-13?/t32-,33-,36?,37?,38?,39?,40?,41-,42+,44-,45?,46+,47-,48?,49?,50-,51?,52-,53-,54-,55?,56?,57?,58-,59-,60-,61-,64?,65-,66?,67-,68+,69-,72-,73+,74-,75-,76+/m0/s1
• InChI Key: OECODFGEYAGOCZ-NWRTVSJZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₁₂O₃₃
• Molecular Weight: 1553.70 g/mol
• Exact Mass: 1552.7085860 g/mol
• Topological Polar Surface Area (TPSA): 501.00 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.43%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	98.44%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	98.21%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.79%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.85%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.62%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.06%	96.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.88%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.85%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.74%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	88.13%	94.62%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	86.93%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.41%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.55%	91.07%
CHEMBL1937	Q92769	Histone deacetylase 2	84.97%	94.75%
CHEMBL5028	O14672	ADAM10	84.93%	97.50%
CHEMBL4302	P08183	P-glycoprotein 1	83.21%	92.98%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.12%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.67%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.60%	95.50%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	81.34%	94.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%

Plants that contains it

• Maesa balansae

Cross-Links

• PubChem: 162932586
• LOTUS: LTS0101782
• wikiData: Q105190188