[3-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 3596ef20-9a47-4f23-905a-862708efc6cb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 11-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• InChI: InChI=1S/C62H100O30/c1-26-41(87-48-39(74)42(31(69)20-81-48)88-52-45(76)61(79,22-65)24-83-52)43(89-53-46(77)62(80,23-66)25-84-53)40(75)50(85-26)90-44-35(70)30(68)19-82-51(44)92-54(78)60-14-12-55(2,3)16-28(60)27-8-9-34-56(4)17-29(67)47(91-49-38(73)37(72)36(71)32(18-63)86-49)57(5,21-64)33(56)10-11-59(34,7)58(27,6)13-15-60/h8,26,28-53,63-77,79-80H,9-25H2,1-7H3
• InChI Key: YLANIGSSAUTPOF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₁₀₀O₃₀
• Molecular Weight: 1325.40 g/mol
• Exact Mass: 1324.62994177 g/mol
• Topological Polar Surface Area (TPSA): 472.00 Ų
• XlogP: -3.10

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	99.02%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.95%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.84%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.44%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.32%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.30%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	93.17%	92.98%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.40%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.75%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.91%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.76%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	87.71%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.50%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.14%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.05%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.74%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL2581	P07339	Cathepsin D	85.16%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.56%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.32%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.98%	87.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.78%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.52%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.38%	97.25%

Plants that contains it

• Eschenbachia blinii

Cross-Links

• PubChem: 72969465
• LOTUS: LTS0080326
• wikiData: Q105350025