(3S,5S,6R)-6-[[(1R,2R,4S,5R,10S,13R,17S,21R,22R,23S)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-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: 084a44d6-9771-434c-a5ba-14a1bda74e11
• 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)-21-benzoyloxy-2,23-dihydroxy-4,5,9,9,13,20,20-heptamethyl-22-(3-phenylpropanoyloxy)-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/C76H110O32/c1-32-44(81)48(85)52(89)64(96-32)104-57-50(87)45(82)33(2)97-66(57)105-58-51(88)47(84)37(31-78)99-67(58)102-55-54(91)56(62(92)93)103-68(59(55)106-65-53(90)49(86)46(83)36(30-77)98-65)100-42-24-25-72(7)38(71(42,5)6)22-26-73(8)39(72)23-27-75-40-28-70(3,4)60(107-63(94)35-18-14-11-15-19-35)61(101-43(80)21-20-34-16-12-10-13-17-34)76(40,69(95)108-75)41(79)29-74(73,75)9/h10-19,32-33,36-42,44-61,64-69,77-79,81-91,95H,20-31H2,1-9H3,(H,92,93)/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: VLECVQIWMOLKCA-AZBJESKUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇₆H₁₁₀O₃₂
• Molecular Weight: 1535.70 g/mol
• Exact Mass: 1534.6980213 g/mol
• Topological Polar Surface Area (TPSA): 495.00 Ų
• XlogP: 2.00

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
CHEMBL221	P23219	Cyclooxygenase-1	98.82%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.78%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.58%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.14%	91.11%
CHEMBL4302	P08183	P-glycoprotein 1	95.05%	92.98%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.88%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.80%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	89.26%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.81%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL5028	O14672	ADAM10	85.60%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL5805	Q9NR97	Toll-like receptor 8	83.11%	96.25%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	82.81%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.14%	94.62%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.05%	95.83%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.92%	97.14%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.48%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.18%	93.00%

Plants that contains it

• Maesa balansae

Cross-Links

• PubChem: 44388620
• LOTUS: LTS0053654
• wikiData: Q105288324