(2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aS,6aR,6bS,8aS,14aR,14bS)-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]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: eda26c6c-e057-4b97-afaf-6b6953409a83
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aS,6aR,6bS,8aS,14aR,14bS)-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]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC8=C9CC(CCC9(CCC87C)CO)(C)C)C)C)C)O)CO)O)O)O
• SMILES (Isomeric): C[C@@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@]6([C@@H]([C@]5(C)CO)CC[C@@]7([C@@H]6C=CC8=C9CC(CC[C@@]9(CC[C@]87C)CO)(C)C)C)C)C)O)CO)O)O)O
• InChI: InChI=1S/C54H88O21/c1-24-33(59)36(62)39(65)45(68-24)73-42-29(21-56)71-47(41(67)38(42)64)74-43-34(60)25(2)69-48(44(43)75-46-40(66)37(63)35(61)28(20-55)70-46)72-32-12-13-50(5)30(51(32,6)22-57)11-14-53(8)31(50)10-9-26-27-19-49(3,4)15-17-54(27,23-58)18-16-52(26,53)7/h9-10,24-25,28-48,55-67H,11-23H2,1-8H3/t24-,25-,28-,29-,30+,31-,32+,33+,34+,35-,36-,37+,38-,39-,40-,41-,42-,43+,44-,45+,46+,47+,48+,50+,51+,52-,53-,54-/m1/s1
• InChI Key: QUZUQSXPOSEUDF-DLDNTXPUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₁
• Molecular Weight: 1073.30 g/mol
• Exact Mass: 1072.58180981 g/mol
• Topological Polar Surface Area (TPSA): 337.00 Ų
• XlogP: -0.10

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	98.60%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.88%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.43%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.03%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.02%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.60%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.82%	92.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.82%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.76%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.11%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.85%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.33%	94.75%
CHEMBL2581	P07339	Cathepsin D	82.16%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	82.09%	95.93%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.38%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.05%	92.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.88%	91.07%

Plants that contains it

• Scrophularia kakudensis

Cross-Links

• PubChem: 162870239
• LOTUS: LTS0143327
• wikiData: Q105228516