[3-[3-Acetyloxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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: b3acef65-08e3-4e4a-a360-137ff8e2b29d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3-[3-acetyloxy-5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] 5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-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/C59H94O29/c1-24-41(84-47-40(74)42(30(67)19-78-47)85-51-45(75)58(77,22-63)23-80-51)39(73)44(82-25(2)64)50(81-24)86-43-35(69)29(66)18-79-49(43)88-52(76)59-13-12-53(3,4)14-27(59)26-8-9-32-54(5)15-28(65)46(87-48-38(72)37(71)36(70)31(17-60)83-48)57(20-61,21-62)33(54)10-11-55(32,6)56(26,7)16-34(59)68/h8,24,27-51,60-63,65-75,77H,9-23H2,1-7H3
• InChI Key: CNHZRRBWLMSLDX-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): 459.00 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	98.85%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.21%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.85%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.35%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.08%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	93.07%	94.75%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.61%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.13%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.58%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.52%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	91.31%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.26%	94.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	90.36%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.06%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.68%	97.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.37%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.10%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.68%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.67%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.22%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.76%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	85.34%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.69%	95.89%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	83.98%	89.44%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.97%	92.94%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.60%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.81%	99.23%
CHEMBL5028	O14672	ADAM10	80.62%	97.50%

Plants that contains it

• Platycodon grandiflorus

Cross-Links

• PubChem: 75144770
• LOTUS: LTS0070600
• wikiData: Q104965819