Merremoside D

Details

• Internal ID: ff0eb7a1-0f30-4ca6-aab8-2fcfe5d4eee3
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• InChI: InChI=1S/C48H82O20/c1-10-11-17-20-29-21-18-15-13-12-14-16-19-22-30(49)63-41-35(54)47(66-38-26(7)58-45(62-29)33(52)32(38)51)60-27(8)39(41)68-48-36(55)42(65-44(57)24(4)5)40(28(9)61-48)67-46-34(53)31(50)37(25(6)59-46)64-43(56)23(2)3/h23-29,31-42,45-48,50-55H,10-22H2,1-9H3
• InChI Key: VTFUTZVTYIBPGV-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₈₂O₂₀
• Molecular Weight: 979.20 g/mol
• Exact Mass: 978.53994500 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 4.90

Synonyms

• 115655-78-2
• Merremoside-D
• [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-(2-methylpropanoyloxy)-6-[(24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl)oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] 2-methylpropanoate
• Hexadecanoic acid, 11-((O-6-deoxy-4-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-3-O-(2-methyl-1-oxopropyl)-alpha-L-mannopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-4)-6-deoxy-alpha-L-mannopyranosyl))

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
CHEMBL2581	P07339	Cathepsin D	99.03%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.50%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	94.73%	90.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.23%	96.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	93.96%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.43%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	92.33%	95.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.59%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.40%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.21%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	87.07%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.64%	83.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.61%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	86.18%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.00%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.08%	94.33%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	84.65%	96.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.40%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.01%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.14%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	81.62%	94.73%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 195155
• LOTUS: LTS0123950
• wikiData: Q105292712