3-[4,5-Dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: 1e9e669a-2548-4c98-a27e-2958e0f90b59
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 3-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[3-[3,4-dihydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxycarbonyl-2-hydroxy-6b-(hydroxymethyl)-4,6a,11,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC(=O)C23CCC(CC2C4=CCC5C(C4(CC3)CO)(CCC6C5(CC(C(C6(C)C(=O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)OC9C(C(C(C(O9)C)OC1C(C(C(CO1)O)O)O)O)O)O)O
• InChI: InChI=1S/C59H94O29/c1-22-32(65)37(70)44(85-48-42(75)39(72)43(23(2)81-48)84-47-40(73)33(66)27(64)20-79-47)50(80-22)88-53(78)58-13-12-54(3,4)16-25(58)24-8-9-30-55(5)17-26(63)46(57(7,52(76)77)31(55)10-11-56(30,6)59(24,21-62)15-14-58)87-51-45(38(71)35(68)29(19-61)83-51)86-49-41(74)36(69)34(67)28(18-60)82-49/h8,22-23,25-51,60-75H,9-21H2,1-7H3,(H,76,77)
• InChI Key: JXHMLQCAKTYFAJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₉
• Molecular Weight: 1267.40 g/mol
• Exact Mass: 1266.58807696 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -3.30

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	99.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.49%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.02%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.77%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.37%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.86%	96.61%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.84%	83.57%
CHEMBL221	P23219	Cyclooxygenase-1	88.84%	90.17%
CHEMBL2581	P07339	Cathepsin D	87.80%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.26%	95.50%
CHEMBL5028	O14672	ADAM10	84.13%	97.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.58%	86.92%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.35%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.28%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.78%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.37%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.00%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	81.60%	95.00%
CHEMBL5255	O00206	Toll-like receptor 4	80.11%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.05%	91.19%

Plants that contains it

• Polygala fallax

Cross-Links

• PubChem: 85125601
• LOTUS: LTS0203829
• wikiData: Q105136574