Melongoside K

Details

• Internal ID: 28d3d6aa-3a34-4fda-a4dc-6307d9b45fab
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[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-6-methyloxane-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)O)O)O)OC9C(C(C(C(O9)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)O)O)O)OC9C(C(C(C(O9)CO)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C51H82O22/c1-20-8-13-51(64-19-20)21(2)32-28(73-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)66-48-44(43(35(57)30(17-53)68-48)71-45-39(61)36(58)33(55)22(3)65-45)72-47-41(63)38(60)42(31(18-54)69-47)70-46-40(62)37(59)34(56)29(16-52)67-46/h6,20-22,24-48,52-63H,7-19H2,1-5H3
• InChI Key: AENUWGNJANYUDQ-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₂O₂₂
• Molecular Weight: 1047.20 g/mol
• Exact Mass: 1046.52977424 g/mol
• Topological Polar Surface Area (TPSA): 335.00 Ų
• XlogP: -0.80

Synonyms

• CHEBI:191453
• DTXSID401101025
• 2-[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-6-methyloxane-3,4,5-triol
• 94696-62-5
• beta-D-Glucopyranoside, (3beta,25R)-spirost-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-->3)-O-[O-beta-D-galactopyranosyl-(1-->4)-beta-D-glucopyranosyl-(1-->2)]-

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	98.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.17%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.70%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.87%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.86%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.31%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.79%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.69%	94.45%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.17%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.11%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.06%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.89%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	86.74%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.24%	86.33%
CHEMBL237	P41145	Kappa opioid receptor	86.19%	98.10%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.07%	94.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.91%	93.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.10%	100.00%
CHEMBL2581	P07339	Cathepsin D	82.39%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.70%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.99%	91.24%

Plants that contains it

• Solanum melongena

Cross-Links

• PubChem: 131752992
• LOTUS: LTS0116198
• wikiData: Q104910233