2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Details

• Internal ID: 40b789f4-81d1-4022-afbb-7ba495cf5c84
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,9R,10R,11S,12aS,13R,14bS)-10,11-dihydroxy-9-(hydroxymethyl)-13-methoxy-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CC(C4C3(CCC5C4(CC(C(C5(C)CO)O)O)C)C)OC)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)C(=O)OC
• SMILES (Isomeric): C[C@@]1(CC[C@@]2(CC[C@@]3(C(=C[C@H]([C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@@H]([C@@H]([C@@]5(C)CO)O)O)C)C)OC)[C@@H]2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C(=O)OC
• InChI: InChI=1S/C38H60O13/c1-33(31(46)49-7)10-12-38(32(47)51-30-27(44)26(43)25(42)23(17-39)50-30)13-11-36(4)19(20(38)15-33)14-22(48-6)28-34(2)16-21(41)29(45)35(3,18-40)24(34)8-9-37(28,36)5/h14,20-30,39-45H,8-13,15-18H2,1-7H3/t20-,21-,22+,23+,24+,25+,26-,27+,28+,29-,30-,33-,34-,35-,36+,37+,38-/m0/s1
• InChI Key: YEOPGLKHSJVMGR-XBJVYQBDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₃
• Molecular Weight: 724.90 g/mol
• Exact Mass: 724.40339196 g/mol
• Topological Polar Surface Area (TPSA): 213.00 Ų
• XlogP: 2.10

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	99.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.75%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.14%	83.82%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.81%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.09%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.43%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.53%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.45%	95.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.41%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.92%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.12%	96.90%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.61%	95.83%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.28%	91.24%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.38%	92.94%

Plants that contains it

• Phytolacca americana

Cross-Links

• PubChem: 101864222
• LOTUS: LTS0230262
• wikiData: Q105347341