(2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: ceb4a48d-853b-45aa-933c-89b565f4d11a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-2-[[(1S,2R,4S,5R,8R,10S,13S,14R,18R,19S,20R)-2-hydroxy-4,5,9,9,13,19,20-heptamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-en-10-yl]oxy]-6-methyloxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC23COC4(C2C1C)C=CC5C6(CCC(C(C6CCC5(C4(CC3O)C)C)(C)C)OC7C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(CO9)O)O)O)C
• SMILES (Isomeric): C[C@@H]1CC[C@@]23COC4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)C)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](CO9)O)O)O)C
• InChI: InChI=1S/C47H76O16/c1-21-9-15-46-20-58-47(38(46)22(21)2)16-11-27-43(6)13-12-29(42(4,5)26(43)10-14-44(27,7)45(47,8)17-28(46)50)61-40-36(33(54)30(51)23(3)59-40)63-41-37(34(55)32(53)25(18-48)60-41)62-39-35(56)31(52)24(49)19-57-39/h11,16,21-41,48-56H,9-10,12-15,17-20H2,1-8H3/t21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38-,39+,40+,41+,43+,44-,45+,46+,47?/m1/s1
• InChI Key: RHHWBSQGVOHKJH-MCHLQZTNSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₆
• Molecular Weight: 897.10 g/mol
• Exact Mass: 896.51333633 g/mol
• Topological Polar Surface Area (TPSA): 247.00 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	98.72%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.52%	95.93%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.68%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	93.99%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.56%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.39%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.97%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.93%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.09%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.61%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	87.42%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.10%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.42%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.88%	89.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	83.12%	97.53%
CHEMBL1937	Q92769	Histone deacetylase 2	82.89%	94.75%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.78%	91.24%
CHEMBL325	Q13547	Histone deacetylase 1	80.87%	95.92%
CHEMBL259	P32245	Melanocortin receptor 4	80.42%	95.38%

Plants that contains it

• Bupleurum rotundifolium

Cross-Links

• PubChem: 163191940
• LOTUS: LTS0193895
• wikiData: Q105236381