Methyl 4,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate

Details

• Internal ID: a0ce7a49-ff77-44d8-857d-185e581c0b66
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 4,5-dihydroxy-6-[[2-hydroxy-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8a-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylate
• InChI: InChI=1S/C49H78O21/c1-44(2)12-14-49(43(63)70-41-34(60)31(57)29(55)25(19-51)66-41)15-13-47(5)21(22(49)16-44)8-9-27-45(3)17-23(53)38(46(4,20-52)26(45)10-11-48(27,47)6)69-42-35(61)32(58)36(37(68-42)39(62)64-7)67-40-33(59)30(56)28(54)24(18-50)65-40/h8,22-38,40-42,50-61H,9-20H2,1-7H3
• InChI Key: MPNRJIRWXQFDSC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₇₈O₂₁
• Molecular Weight: 1003.10 g/mol
• Exact Mass: 1002.50355949 g/mol
• Topological Polar Surface Area (TPSA): 342.00 Ų
• XlogP: 0.30

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	99.16%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.38%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.59%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.50%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.52%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.80%	96.77%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.58%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.90%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.05%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.02%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.60%	95.89%
CHEMBL2916	O14746	Telomerase reverse transcriptase	85.42%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.34%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.78%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.77%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	81.24%	92.50%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%
CHEMBL2581	P07339	Cathepsin D	80.39%	98.95%

Plants that contains it

• Meliosma lanceolata

Cross-Links

• PubChem: 85263300
• LOTUS: LTS0093789
• wikiData: Q105283636