Fistulosaponin F

Details

• Internal ID: 2837073f-1997-4c7c-8d46-a9f302c36559
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(2S)-4-[(1S,2S,4S,6R,7S,8R,9S,12S,13R,15R,16R)-16-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6,15-dihydroxy-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-6-yl]-2-methylbutoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C[C@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)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)CO)O)O)O)O)C)C)O[C@@]1(CC[C@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O
• InChI: InChI=1S/C51H84O25/c1-19(18-68-45-41(65)37(61)33(57)28(14-52)70-45)7-10-51(67)20(2)32-27(76-51)12-24-22-6-5-21-11-26(25(56)13-50(21,4)23(22)8-9-49(24,32)3)69-47-43(39(63)35(59)30(16-54)72-47)75-48-44(40(64)36(60)31(17-55)73-48)74-46-42(66)38(62)34(58)29(15-53)71-46/h5,19-20,22-48,52-67H,6-18H2,1-4H3/t19-,20-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34+,35+,36+,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47+,48-,49-,50-,51+/m0/s1
• InChI Key: JQGDCAZICJOHKT-SAIYXBACSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₄O₂₅
• Molecular Weight: 1097.20 g/mol
• Exact Mass: 1096.53016816 g/mol
• Topological Polar Surface Area (TPSA): 407.00 Ų
• XlogP: -2.70

Synonyms

• CHEMBL1163174

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	98.73%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.24%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.38%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.25%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.22%	90.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.84%	100.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	92.53%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.17%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.82%	96.61%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.18%	93.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	90.29%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.71%	89.05%
CHEMBL2996	Q05655	Protein kinase C delta	89.50%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.25%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.76%	89.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.12%	94.08%
CHEMBL5255	O00206	Toll-like receptor 4	85.12%	92.50%
CHEMBL1914	P06276	Butyrylcholinesterase	84.78%	95.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.61%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.27%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	84.13%	94.73%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.66%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.41%	98.95%
CHEMBL4581	P52732	Kinesin-like protein 1	83.36%	93.18%
CHEMBL2360	P00492	Hypoxanthine-guanine phosphoribosyltransferase	82.90%	87.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.46%	97.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.33%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	81.32%	94.45%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.76%	97.14%

Plants that contains it

• Allium fistulosum

Cross-Links

• PubChem: 46849836
• LOTUS: LTS0040680
• wikiData: Q105133471