Methyl 6-[[8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

Details

• Internal ID: 8d0fd47b-d48e-4c16-a944-c9fe0fddad51
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 6-[[8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CCC(C(C7CCC6(C5(CC4)C)C)(C)C)OC8C(C(C(C(O8)C(=O)OC)O)O)O)C)(C)C)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
• InChI: InChI=1S/C58H92O25/c1-25-40(79-46-37(66)33(62)28(60)21-74-46)41(80-50-44(69)58(72,23-59)24-76-50)39(68)48(77-25)82-43-34(63)29(61)22-75-49(43)83-51(71)57-18-16-52(2,3)20-27(57)26-10-11-31-54(6)14-13-32(78-47-38(67)35(64)36(65)42(81-47)45(70)73-9)53(4,5)30(54)12-15-56(31,8)55(26,7)17-19-57/h10,25,27-44,46-50,59-69,72H,11-24H2,1-9H3
• InChI Key: NSXUKCSWMZTRNS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₉₂O₂₅
• Molecular Weight: 1189.30 g/mol
• Exact Mass: 1188.59276842 g/mol
• Topological Polar Surface Area (TPSA): 378.00 Ų
• XlogP: 0.90

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	98.55%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.80%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.00%	96.77%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.21%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.14%	97.09%
CHEMBL4302	P08183	P-glycoprotein 1	91.31%	92.98%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.79%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.56%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.85%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.59%	86.33%
CHEMBL2581	P07339	Cathepsin D	88.14%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.93%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	86.02%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.17%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.77%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	83.76%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.62%	95.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.27%	96.90%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.15%	86.92%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.95%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.91%	99.23%
CHEMBL226	P30542	Adenosine A1 receptor	82.69%	95.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.02%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.76%	99.17%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163028987
• LOTUS: LTS0078795
• wikiData: Q105025118