Mi-saponin A

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	5e1ade6d-a966-4a2a-a215-3ec32df21d44
Taxonomy	Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
IUPAC Name	[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-5-[(2S,3R,4S,5R)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11S,12aR,14bS)-8,11-dihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
SMILES (Canonical)	CC1C(C(C(C(O1)OC2C(COC(C2O)OC3C(OC(C(C3O)O)OC4C(C(COC4OC(=O)C56CCC(CC5C7=CCC8C9(CC(C(C(C9C(CC8(C7(CC6)C)C)O)(C)CO)OC1C(C(C(C(O1)CO)O)O)O)O)C)(C)C)O)O)C)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](CO[C@H]([C@@H]2O)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3O)O)O[C@@H]4[C@H]([C@H](CO[C@H]4OC(=O)[C@@]56CC[C@@]7(C(=CC[C@H]8[C@]7(C[C@H]([C@@H]9[C@@]8(C[C@@H]([C@@H]([C@@]9(C)CO)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)O)C)[C@@H]5CC(CC6)(C)C)C)O)O)C)O)O)O)O
InChI	InChI=1S/C58H94O27/c1-22-32(65)35(68)38(71)48(78-22)82-43-29(64)20-76-47(41(43)74)81-42-23(2)79-49(40(73)37(42)70)83-44-33(66)28(63)19-77-51(44)85-52(75)58-13-11-53(3,4)15-25(58)24-9-10-31-54(5)16-27(62)46(84-50-39(72)36(69)34(67)30(18-59)80-50)55(6,21-60)45(54)26(61)17-57(31,8)56(24,7)12-14-58/h9,22-23,25-51,59-74H,10-21H2,1-8H3/t22-,23-,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-,54+,55-,56+,57+,58-/m0/s1
InChI Key	CQUSHZSCDGSFBF-NBHXUDFYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₅₈H₉₄O₂₇
Molecular Weight	1223.30 g/mol
Exact Mass	1222.59824772 g/mol
Topological Polar Surface Area (TPSA)	433.00 Å²
XlogP	-3.10

Synonyms

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54328-42-6

DTXSID301020141

Olean-12-en-28-oic acid, 3-(beta-D-glucopyranosyloxy)-2,6,23-trihydroxy-, O-6-deoxy-alpha-L-mannopyranosyl-(1-3)-O-beta-D-xylopyranosyl-(1-4)-O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-alpha-L- arabinopyranosyl ester, (2beta,3beta,4alpha,6beta)-

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.34%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.04%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.38%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.91%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.88%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.84%	97.09%
CHEMBL2581	P07339	Cathepsin D	92.17%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.73%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.40%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.50%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.63%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.58%	86.92%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.20%	89.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.47%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.59%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.28%	95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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