(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid

Details

• Internal ID: afa8d331-0150-44b7-988b-6cc0182733eb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8=O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C48H76O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-26,28-38,40-42,49-50,52-58H,10-20H2,1-8H3,(H,59,60)
• InChI Key: CROUPKILZUPLQA-UHFFFAOYSA-N
• Popularity: 15 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₈
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.50316557 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 2.10

Synonyms

• (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
• 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-oxo-2,3,4a,5,6,7,8,10,12,12a,14,14a-dodecahydro-1H-picen-3-yl]oxy]oxane-2-carboxylic acid
• DHS-I
• DHS-1
• CHEBI:191138

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	97.79%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.39%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.76%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.87%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.59%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	86.50%	94.75%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.97%	93.00%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.60%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.49%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.56%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.51%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	81.39%	92.50%
CHEMBL4829	O00763	Acetyl-CoA carboxylase 2	81.29%	98.00%

Plants that contains it

• Hedysarum polybotrys
• Impatiens siculifera
• Lupinus oreophilus
• Melilotus officinalis
• Phaseolus vulgaris
• Trifolium alexandrinum

Cross-Links

• PubChem: 15608214
• LOTUS: LTS0223915
• wikiData: Q104968659