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

Details

• Internal ID: 0efdba88-28c4-4e75-8df7-df2011d0c3c3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 4-O-methyl 8a-O-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (3S,4S,4aR,6aR,6bS,8aR,11R,12aS,14aR,14bR)-3-hydroxy-11-[(3-methoxy-3-oxopropanoyl)oxymethyl]-4,6a,6b,11,14b-pentamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4,8a-dicarboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)OC)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)CO)O)O)O)COC(=O)CC(=O)OC
• SMILES (Isomeric): C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)C(=O)OC)O)C)C)[C@@H]2C1)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)COC(=O)CC(=O)OC
• InChI: InChI=1S/C41H62O14/c1-36(21-53-29(45)18-28(44)51-6)14-16-41(35(50)55-33-32(48)31(47)30(46)24(20-42)54-33)17-15-38(3)22(23(41)19-36)8-9-25-37(2)12-11-27(43)40(5,34(49)52-7)26(37)10-13-39(25,38)4/h8,23-27,30-33,42-43,46-48H,9-21H2,1-7H3/t23-,24+,25+,26+,27-,30+,31-,32+,33-,36+,37+,38+,39+,40-,41-/m0/s1
• InChI Key: GMBHYPZNKQOMMQ-ULUOKTKXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₂O₁₄
• Molecular Weight: 778.90 g/mol
• Exact Mass: 778.41395665 g/mol
• Topological Polar Surface Area (TPSA): 216.00 Ų
• XlogP: 4.30

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	98.45%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.80%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.77%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.92%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.28%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	87.95%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.88%	100.00%
CHEMBL5028	O14672	ADAM10	84.90%	97.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.87%	96.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.70%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.09%	99.17%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.02%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.90%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.76%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.69%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.51%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.39%	96.77%
CHEMBL237	P41145	Kappa opioid receptor	81.83%	98.10%

Plants that contains it

• Kalidium foliatum

Cross-Links

• PubChem: 23650258
• LOTUS: LTS0068347
• wikiData: Q105011570