4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-oxo-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

Details

• Internal ID: 68d11a2f-9f08-455c-a28a-4d269ee6260e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4-[3,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3-hydroxy-6-[[8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-10-oxo-2,3,4a,5,6,7,8,9,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(=O)C9)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3C(C(OC(C3OC4C(C(C(C(O4)CO)O)O)O)OC5CCC6(C(C5(C)C)CCC7(C6CC=C8C7(CC(C9(C8CC(C(=O)C9)(C)C)CO)O)C)C)C)C(=O)O)O)CO)O)O)O)O
• InChI: InChI=1S/C54H86O24/c1-21-31(60)34(63)36(65)45(71-21)75-40-33(62)25(19-56)73-47(39(40)68)76-41-38(67)42(44(69)70)77-48(43(41)78-46-37(66)35(64)32(61)24(18-55)72-46)74-30-12-13-51(6)26(50(30,4)5)11-14-52(7)27(51)10-9-22-23-15-49(2,3)28(58)17-54(23,20-57)29(59)16-53(22,52)8/h9,21,23-27,29-43,45-48,55-57,59-68H,10-20H2,1-8H3,(H,69,70)
• InChI Key: FZCIRIVQLIXAHR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₄
• Molecular Weight: 1119.20 g/mol
• Exact Mass: 1118.55090361 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: -0.30

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	96.19%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.66%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.21%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.65%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.86%	97.36%
CHEMBL1937	Q92769	Histone deacetylase 2	89.45%	94.75%
CHEMBL221	P23219	Cyclooxygenase-1	88.90%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.88%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.91%	98.95%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.85%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.40%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.29%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.28%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.61%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	83.05%	92.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.19%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.39%	100.00%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	80.06%	98.00%

Plants that contains it

• Berneuxia thibetica

Cross-Links

• PubChem: 78384579
• LOTUS: LTS0023000
• wikiData: Q105004859