(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

Details

• Internal ID: f9f88d39-3812-4214-8626-d69d461f9d9b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-6-[[(3S,4R,4aR,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]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-5-hydroxy-6-methyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2OC3(C(C(C(C(O3)CO)O)O)O)O)OC4C(OC(C(C4O)O)OC5CCC6(C(C5(C)CO)CCC7(C6C=CC8=C9CC(CCC9(CCC87C)CO)(C)C)C)C)CO)C)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O[C@]3([C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)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)CO)C)O)O)O)O
• InChI: InChI=1S/C54H88O22/c1-24-33(59)36(62)39(65)45(69-24)74-42-34(60)25(2)70-47(43(42)76-54(68)44(67)38(64)35(61)28(20-55)75-54)73-41-29(21-56)71-46(40(66)37(41)63)72-32-12-13-49(5)30(50(32,6)22-57)11-14-52(8)31(49)10-9-26-27-19-48(3,4)15-17-53(27,23-58)18-16-51(26,52)7/h9-10,24-25,28-47,55-68H,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-,49-,50-,51+,52+,53+,54+/m0/s1
• InChI Key: YZIIHPRPVZRPBE-VJZWBIMQSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₂
• Molecular Weight: 1089.30 g/mol
• Exact Mass: 1088.57672443 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -0.90

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	97.83%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.24%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.49%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	93.55%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.66%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.50%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.16%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.39%	92.94%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.26%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.07%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.33%	95.50%
CHEMBL226	P30542	Adenosine A1 receptor	85.39%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	84.43%	97.79%
CHEMBL279	P35968	Vascular endothelial growth factor receptor 2	84.41%	95.52%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.39%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.06%	93.04%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	84.06%	92.78%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.76%	91.07%
CHEMBL220	P22303	Acetylcholinesterase	81.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	81.27%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	80.53%	90.17%

Plants that contains it

• Scrophularia ningpoensis

Cross-Links

• PubChem: 163192137
• LOTUS: LTS0081464
• wikiData: Q105369254