Foliumin

Details

• Internal ID: 94a1671e-a7e6-42b3-9df6-da8d79274aa8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (1R,2S,3R,3'R,4R,5'R,7S,8R,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5'-dihydroxy-3',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,6'-oxane]-2'-one
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)C(C4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)O)C)OC1=O)O
• SMILES (Isomeric): C[C@@H]1C[C@H](C2([C@H]([C@H]3[C@@H](O2)[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O)C)OC1=O)O
• InChI: InChI=1S/C39H60O15/c1-15-12-23(41)39(54-34(15)48)16(2)24-32(53-39)28(44)25-20-7-6-18-13-19(8-10-37(18,4)21(20)9-11-38(24,25)5)50-36-33(30(46)27(43)22(14-40)51-36)52-35-31(47)29(45)26(42)17(3)49-35/h6,15-17,19-33,35-36,40-47H,7-14H2,1-5H3/t15-,16+,17+,19+,20-,21+,22-,23-,24+,25-,26+,27-,28-,29-,30+,31-,32-,33-,35+,36-,37+,38-,39?/m1/s1
• InChI Key: HOMLVLVMIWTMDJ-OAKOKLGFSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₀O₁₅
• Molecular Weight: 768.90 g/mol
• Exact Mass: 768.39322120 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 0.80

Synonyms

• (-)-Foliumin
• 3,15,23-Trihydroxyspirost-5-en-26-one 3-O-(rhamnopyranosyl-1-2)glucopyranoside
• DTXSID60936058
• Spirost-5-en-26-one, 3-((2-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-15,23-dihydroxy-, (3beta,15alpha,22beta,23R,25R)-
• 15,23-Dihydroxy-26-oxospirost-5-en-3-yl 2-O-(6-deoxyhexopyranosyl)hexopyranoside

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	97.89%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.74%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.66%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.20%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.04%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.00%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.37%	86.33%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	92.31%	94.75%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.31%	97.09%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.71%	97.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.31%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.82%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.55%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.84%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.32%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.87%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.56%	90.08%
CHEMBL5255	O00206	Toll-like receptor 4	85.51%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.71%	96.61%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	84.37%	89.05%
CHEMBL1871	P10275	Androgen Receptor	83.83%	96.43%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.35%	89.67%
CHEMBL1951	P21397	Monoamine oxidase A	80.11%	91.49%

Plants that contains it

• Solanum amygdalifolium

Cross-Links

• PubChem: 3083483
• LOTUS: LTS0206808
• wikiData: Q82912196