Phaseoluside A

Details

• Internal ID: f1ad08fc-584b-4f6c-a1df-e56a516f2906
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-[5-hydroxy-6-[[9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-2-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C
• SMILES (Isomeric): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)O)C)C)C)(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C
• InChI: InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3
• InChI Key: ZKTQSWBSOLFYDL-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₀O₁₈
• Molecular Weight: 945.10 g/mol
• Exact Mass: 944.53446570 g/mol
• Topological Polar Surface Area (TPSA): 298.00 Ų
• XlogP: 1.10

Synonyms

• DTXSID301104876
• 137231-80-2
• beta-D-Glucopyranoside, (3beta,4beta,22beta)-22,23-dihydroxyolean-12-en-3-yl O-beta-D-glucopyranosyl-(1-->3)-O-[beta-D-glucopyranosyl-(1-->4)]-

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	96.34%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.63%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	90.83%	97.36%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.79%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.22%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.84%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.89%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.17%	96.21%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.66%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.44%	95.56%

Plants that contains it

• Phaseolus vulgaris

Cross-Links

• PubChem: 131752669
• LOTUS: LTS0273980
• wikiData: Q105378745