(2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid

Details

• Internal ID: e4c72ee0-3c1a-4880-a35c-f5edb0ca0314
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3S,4S,5R,6R)-6-[[(1R,2R,4S,5R,8R,10S,13R,14R,17S,18R,21R,22R,23S)-2-acetyloxy-22-butanoyloxy-23-hydroxy-4,5,9,9,13,20,20-heptamethyl-21-[(Z)-2-methylbut-2-enoyl]oxy-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosan-10-yl]oxy]-4-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CCCC(=O)OC1C(C(CC2C13C(CC4(C2(CCC5C4(CCC6C5(CCC(C6(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)O)O)O)O)OC1CC(C(C(C1O)O)O)CO)C)C)OC3O)C)OC(=O)C)(C)C)OC(=O)C(=CC)C
• SMILES (Isomeric): CCCC(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@@]13[C@@H](C[C@@]4([C@@]2(CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)O)O)O)O)O[C@@H]1C[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)C)C)O[C@@H]3O)C)OC(=O)C)(C)C)OC(=O)/C(=C\C)/C
• InChI: InChI=1S/C65H102O29/c1-12-14-36(69)88-51-50(92-53(81)26(3)13-2)59(5,6)22-33-64-20-16-32-61(9)18-17-34(60(7,8)31(61)15-19-62(32,10)63(64,11)23-35(84-27(4)68)65(33,51)58(83)94-64)87-57-49(85-29-21-28(24-66)37(70)40(73)38(29)71)46(45(78)47(90-57)52(79)80)89-56-48(42(75)39(72)30(25-67)86-56)91-55-44(77)41(74)43(76)54(82)93-55/h13,28-35,37-51,54-58,66-67,70-78,82-83H,12,14-25H2,1-11H3,(H,79,80)/b26-13-/t28-,29-,30-,31+,32-,33+,34+,35-,37+,38+,39+,40+,41-,42+,43-,44-,45+,46+,47+,48-,49-,50+,51+,54-,55-,56+,57-,58+,61+,62-,63+,64+,65-/m1/s1
• InChI Key: MWCZTRNYCQBDPZ-FDAHELBLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₅H₁₀₂O₂₉
• Molecular Weight: 1347.50 g/mol
• Exact Mass: 1346.65067721 g/mol
• Topological Polar Surface Area (TPSA): 453.00 Ų
• XlogP: 1.80

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
CHEMBL221	P23219	Cyclooxygenase-1	99.29%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.43%	94.45%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	94.63%	97.34%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.24%	91.24%
CHEMBL4302	P08183	P-glycoprotein 1	92.04%	92.98%
CHEMBL5255	O00206	Toll-like receptor 4	91.98%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.96%	93.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.68%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.75%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	88.52%	82.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.34%	99.17%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	88.14%	95.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.00%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.80%	100.00%
CHEMBL2581	P07339	Cathepsin D	87.67%	98.95%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.59%	91.03%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.52%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	86.51%	91.19%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	86.42%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.12%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.78%	89.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.60%	94.33%
CHEMBL259	P32245	Melanocortin receptor 4	85.40%	95.38%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.95%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.76%	86.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.67%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.63%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.12%	97.36%
CHEMBL1871	P10275	Androgen Receptor	84.11%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.68%	97.14%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.06%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.97%	95.56%
CHEMBL202	P00374	Dihydrofolate reductase	82.57%	89.92%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.30%	100.00%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	82.05%	98.99%
CHEMBL220	P22303	Acetylcholinesterase	81.15%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.73%	95.83%

Plants that contains it

• Maesa lanceolata

Cross-Links

• PubChem: 163191840
• LOTUS: LTS0081002
• wikiData: Q105173513