Melongoside M

Details

• Internal ID: dbda9c32-505a-4c1a-ada9-794d5c233398
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[6-[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-2-(hydroxymethyl)-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)OC9C(C(C(C(O9)CO)O)O)O)O)O)OC2C(C(C(C(O2)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C57H92O27/c1-21-8-13-57(73-20-21)22(2)34-29(84-57)15-28-26-7-6-24-14-25(9-11-55(24,4)27(26)10-12-56(28,34)5)75-54-49(83-53-45(72)41(68)47(33(19-61)79-53)81-52-43(70)39(66)36(63)31(17-59)77-52)48(37(64)32(18-60)78-54)82-50-44(71)40(67)46(23(3)74-50)80-51-42(69)38(65)35(62)30(16-58)76-51/h6,21-23,25-54,58-72H,7-20H2,1-5H3
• InChI Key: FFTWIVOEQHKWJW-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₇
• Molecular Weight: 1209.30 g/mol
• Exact Mass: 1208.58259765 g/mol
• Topological Polar Surface Area (TPSA): 414.00 Ų
• XlogP: -2.40

Synonyms

• DTXSID101099225
• 95522-99-9
• beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-beta-D-galactopyranosyl-(1-->4)-O-beta-D-glucopyranosyl-(1-->2)-O-[O-beta-D-glucopyranosyl-(1-->4)-6-deoxy-alpha-L-mannopyranosyl-(1-->3)]-

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.59%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.54%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.84%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.82%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.27%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.79%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.15%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.11%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	86.37%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.92%	97.25%
CHEMBL237	P41145	Kappa opioid receptor	85.38%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.68%	89.05%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.91%	93.56%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.26%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	83.24%	95.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.10%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.62%	94.08%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.11%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.45%	94.00%

Plants that contains it

• Solanum melongena

Cross-Links

• PubChem: 131752991
• LOTUS: LTS0204854
• wikiData: Q104994668