Saponarioside F

Details

• Internal ID: 22e2787e-2b2b-400e-9b5d-5110823e5aeb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-6-[[(2R,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]oxymethyl]-3,5-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-8-hydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(C(C1)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[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)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)(C)C(=O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
• InChI: InChI=1S/C59H94O30/c1-54(2)13-14-59(23(15-54)22-7-8-29-55(3)11-10-32(86-47-41(73)33(65)24(63)20-80-47)58(6,52(77)78)30(55)9-12-56(29,4)57(22,5)16-31(59)64)53(79)89-50-44(76)45(87-48-42(74)38(70)34(66)25(17-60)82-48)37(69)28(85-50)21-81-51-46(40(72)36(68)27(19-62)84-51)88-49-43(75)39(71)35(67)26(18-61)83-49/h7,23-51,60-76H,8-21H2,1-6H3,(H,77,78)/t23-,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+,55+,56+,57+,58?,59+/m0/s1
• InChI Key: XDWOQQRQBKKTJK-RDINVTJYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₃₀
• Molecular Weight: 1283.40 g/mol
• Exact Mass: 1282.58299158 g/mol
• Topological Polar Surface Area (TPSA): 491.00 Ų
• XlogP: -3.10

Synonyms

• 223376-71-4
• Olean-12-ene-23,28-dioic acid, 16-hydroxy-3-(beta-D-xylopyranosyloxy)-, 28-(O-beta-D-glucopyranosyl-(1-3)-O-(O-beta-D-glucopyranosyl-(1-2)-beta-D-glucopyranosyl-(1-6))-beta-D-glucopyranosyl) ester, (3beta,4alpha,16alpha)-

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	98.36%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.50%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.92%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.91%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	88.22%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.12%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.27%	96.61%
CHEMBL5028	O14672	ADAM10	86.01%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.20%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.81%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.77%	92.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.43%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.33%	89.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.08%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.86%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.77%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	83.62%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.82%	92.62%
CHEMBL1871	P10275	Androgen Receptor	82.72%	96.43%
CHEMBL221	P23219	Cyclooxygenase-1	82.23%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.46%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.13%	95.89%

Plants that contains it

• Saponaria officinalis

Cross-Links

• PubChem: 132472097
• LOTUS: LTS0125817
• wikiData: Q105326106