(2S,3R,4S,5R)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: bfc095d3-8216-452e-af69-b46bd18a36be
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3S,4S,5R,6S)-6-[(2R,3R,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8S,8aS,14aR,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,14a-dodecahydropicen-3-yl]oxy]-4,5-dihydroxy-2-methyloxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2CCC3(C(C2(C)CO)CCC4(C3C=CC5=C6CC(CCC6(C(CC54C)O)CO)(C)C)C)C)O)O)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H]([C@]2(C)CO)CC[C@@]4([C@@H]3C=CC5=C6CC(CC[C@@]6([C@H](C[C@]54C)O)CO)(C)C)C)C)O)O)O[C@H]7[C@@H]([C@@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O
• InChI: InChI=1S/C47H76O17/c1-22-37(63-41-36(58)33(55)38(26(18-48)61-41)64-39-34(56)31(53)25(51)19-59-39)32(54)35(57)40(60-22)62-30-11-12-43(4)27(44(30,5)20-49)10-13-45(6)28(43)9-8-23-24-16-42(2,3)14-15-47(24,21-50)29(52)17-46(23,45)7/h8-9,22,25-41,48-58H,10-21H2,1-7H3/t22-,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: LOQZLLYPHUJKOP-GSVCTXSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: 0.50

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	98.78%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.87%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.83%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.01%	97.36%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.93%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	90.10%	94.75%
CHEMBL226	P30542	Adenosine A1 receptor	89.90%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.68%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.51%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.63%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.23%	91.07%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.64%	94.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.45%	92.78%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	82.39%	95.52%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.36%	92.94%
CHEMBL325	Q13547	Histone deacetylase 1	81.76%	95.92%
CHEMBL1871	P10275	Androgen Receptor	81.10%	96.43%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.05%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.78%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.62%	94.45%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.33%	91.24%

Plants that contains it

• Buddleja officinalis

Cross-Links

• PubChem: 163104918
• LOTUS: LTS0174236
• wikiData: Q105154876