Moniloside A

Details

• Internal ID: 20ecfc18-09bd-47f4-8d15-c46c9f38b62f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: (3R,4S,5R,6S)-6-[[(3S,5S,10S,13R,14R,15R,17R)-15-hydroxy-17-[(2R,5S)-5-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-5-methoxyoxane-3,4-diol
• SMILES (Canonical): CC(C)C(CCC(C)C1CC(C2C1(CC=C3C2=CCC4C3(CCC(C4)OC5C(C(C(CO5)O)O)OC)C)C)O)O
• SMILES (Isomeric): C[C@H](CC[C@@H](C(C)C)O)[C@H]1C[C@H]([C@@H]2[C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)C)C)O
• InChI: InChI=1S/C33H54O7/c1-18(2)25(34)10-7-19(3)24-16-26(35)28-22-9-8-20-15-21(40-31-30(38-6)29(37)27(36)17-39-31)11-13-32(20,4)23(22)12-14-33(24,28)5/h9,12,18-21,24-31,34-37H,7-8,10-11,13-17H2,1-6H3/t19-,20+,21+,24-,25+,26-,27-,28-,29+,30-,31+,32+,33-/m1/s1
• InChI Key: PHYFGEXYXFHDRU-YCXGSMKBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₇
• Molecular Weight: 562.80 g/mol
• Exact Mass: 562.38695406 g/mol
• Topological Polar Surface Area (TPSA): 109.00 Ų
• XlogP: 3.80

Synonyms

• CHEMBL509250

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.39%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.55%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.52%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.48%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.01%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.67%	95.89%
CHEMBL2581	P07339	Cathepsin D	90.39%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.26%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.89%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.86%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.22%	91.07%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.78%	94.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.39%	97.14%
CHEMBL325	Q13547	Histone deacetylase 1	83.67%	95.92%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.61%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.19%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	81.18%	100.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	80.87%	92.50%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.36%	89.62%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.10%	92.62%

Plants that contains it

• Phlomis linearis

Cross-Links

• PubChem: 44575900
• LOTUS: LTS0144529
• wikiData: Q105287606