methyl (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate

Details

• Internal ID: 1ca4e7dc-c39e-4cbb-8279-3e8991ec4ec8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5-hydroxy-10-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C=O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)C(=O)OC)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)OC)O)C)C)(C)C=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O
• InChI: InChI=1S/C48H76O19/c1-43(2)14-15-48(42(60)61-7)23(16-43)22-8-9-28-44(3)12-11-30(45(4,21-51)27(44)10-13-46(28,5)47(22,6)17-29(48)53)65-41-38(67-40-36(59)34(57)32(55)25(18-49)63-40)37(33(56)26(19-50)64-41)66-39-35(58)31(54)24(52)20-62-39/h8,21,23-41,49-50,52-59H,9-20H2,1-7H3/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34-,35+,36+,37-,38+,39-,40-,41-,44-,45-,46+,47+,48+/m0/s1
• InChI Key: RMAKESVZXWWPDL-UJZAKUSASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₆O₁₉
• Molecular Weight: 957.10 g/mol
• Exact Mass: 956.49808019 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: 1.10

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	98.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.65%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.77%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.31%	94.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.56%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.41%	95.50%
CHEMBL5028	O14672	ADAM10	83.64%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL5255	O00206	Toll-like receptor 4	82.83%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.43%	96.77%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.36%	89.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.25%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.16%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.94%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.77%	97.14%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.65%	91.65%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.87%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.63%	91.24%
CHEMBL226	P30542	Adenosine A1 receptor	80.59%	95.93%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.51%	91.07%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	80.28%	89.44%

Plants that contains it

• Gypsophila paniculata

Cross-Links

• PubChem: 45258552
• LOTUS: LTS0231443
• wikiData: Q105240654