[(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 1101d775-6462-4a08-bdcc-c1e067408413
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5R,6R)-3-[(2S,3R,4S,5S,6S)-5-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4S,5R,6R)-6-[[(2S,3R,4R,5R)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2E,6S)-6-[(2S,3R,4R,5S,6R)-5-[(2E,6S)-2,6-dimethyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyocta-2,7-dienoyl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-2-(hydroxymethyl)-6-methylocta-2,7-dienoyl]oxy-5-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C107H170O54/c1-16-102(11,160-94-78(134)68(124)60(116)42(4)143-94)26-18-20-41(3)87(137)153-81-43(5)145-95(79(135)73(81)129)161-103(12,17-2)27-19-21-45(33-108)88(138)151-59-32-107(99(139)159-98-86(71(127)65(121)52(36-111)149-98)158-93-80(136)83(155-91-76(132)69(125)63(119)50(34-109)146-91)82(44(6)144-93)154-90-75(131)66(122)53(37-112)148-90)47(30-100(59,7)8)46-22-23-56-104(13)28-25-58(101(9,10)55(104)24-29-105(56,14)106(46,15)31-57(107)115)152-97-85(157-92-77(133)70(126)64(120)51(35-110)147-92)72(128)67(123)54(150-97)40-142-96-84(62(118)49(114)39-141-96)156-89-74(130)61(117)48(113)38-140-89/h16-17,20-22,42-44,47-86,89-98,108-136H,1-2,18-19,23-40H2,3-15H3/b41-20+,45-21+/t42-,43-,44+,47+,48-,49-,50-,51-,52-,53+,54-,55+,56-,57-,58+,59+,60-,61+,62-,63+,64+,65+,66+,67+,68+,69+,70+,71+,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82+,83+,84-,85-,86-,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,102-,103-,104+,105-,106-,107-/m1/s1
• InChI Key: BQDFVCQKHXIFEZ-YAJOTSRHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₇H₁₇₀O₅₄
• Molecular Weight: 2320.50 g/mol
• Exact Mass: 2320.0589997 g/mol
• Topological Polar Surface Area (TPSA): 841.00 Ų
• XlogP: -5.80

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.64%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	96.55%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.80%	97.36%
CHEMBL325	Q13547	Histone deacetylase 1	94.78%	95.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.40%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.29%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.90%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.30%	89.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.92%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.88%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	90.16%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.72%	92.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.59%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.38%	96.90%
CHEMBL2581	P07339	Cathepsin D	87.09%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.03%	94.73%
CHEMBL233	P35372	Mu opioid receptor	86.64%	97.93%
CHEMBL5028	O14672	ADAM10	86.22%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.86%	95.50%
CHEMBL1871	P10275	Androgen Receptor	85.83%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.33%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.22%	92.50%
CHEMBL5957	P21589	5'-nucleotidase	83.47%	97.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.43%	91.07%
CHEMBL2179	P04062	Beta-glucocerebrosidase	83.29%	85.31%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	82.06%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.70%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.55%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.99%	100.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.72%	89.67%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.59%	91.24%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.15%	95.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.06%	93.00%

Plants that contains it

• Albizia chinensis

Cross-Links

• PubChem: 162822723
• LOTUS: LTS0051545
• wikiData: Q104944278