Salzmannianoside A

Details

• Internal ID: 38918a09-800a-4698-8e96-1dfdd57c998d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)C=O)CCC5(C4CC=C6C5(CCC7(C6CC(CC7)(C)C)C(=O)O)C)C)C)OC8C(C(C(C(O8)CO)O)O)O)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]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)C=O)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O
• InChI: InChI=1S/C47H74O17/c1-22-30(50)33(53)35(55)38(60-22)64-37-32(52)26(62-39-36(56)34(54)31(51)25(19-48)61-39)20-59-40(37)63-29-11-12-43(4)27(44(29,5)21-49)10-13-46(7)28(43)9-8-23-24-18-42(2,3)14-16-47(24,41(57)58)17-15-45(23,46)6/h8,21-22,24-40,48,50-56H,9-20H2,1-7H3,(H,57,58)/t22-,24-,25+,26-,27+,28+,29-,30-,31+,32-,33+,34-,35+,36+,37+,38-,39-,40-,43-,44-,45+,46+,47-/m0/s1
• InChI Key: SKHHYJVYSRMYHD-YDIXZRNLSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₄O₁₇
• Molecular Weight: 911.10 g/mol
• Exact Mass: 910.49260089 g/mol
• Topological Polar Surface Area (TPSA): 272.00 Ų
• XlogP: 1.90

Synonyms

• CHEBI:66157
• (3beta)-3-{[6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-glucopyranosyl-(1->4)]-alpha-L-arabinopyranosyl]oxy}-23-oxoolean-12-en-28-oic acid
• 3-O-{[beta-D-glucopyranosyl-(1->4)]-[alpha-L-rhamnopyranosyl-(1->2)]-alpha-L-arabinopyranosyl}gypsogenin
• CHEMBL499236
• Q27134680
• (4aS,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-10-[(2S,3R,4S,5S)-4-hydroxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

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	97.48%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.34%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.60%	97.36%
CHEMBL221	P23219	Cyclooxygenase-1	90.85%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.83%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.17%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.21%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.68%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.52%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.41%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.06%	99.17%
CHEMBL5028	O14672	ADAM10	84.81%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.53%	93.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.13%	100.00%

Plants that contains it

• Serjania salzmanniana

Cross-Links

• PubChem: 21604111
• LOTUS: LTS0074907
• wikiData: Q27134680