Dipsacussaponin A

Details

• Internal ID: a85d9398-142d-4607-b1e0-90e5ecb11609
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)CO)O)C)C)C2C1)C)C(=O)OC6C(C(C(C(O6)COC7C(C(C(C(O7)CO)O)O)O)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[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)O)O)O)C)C)(C)CO)O
• InChI: InChI=1S/C42H68O14/c1-37(2)13-15-42(36(52)56-35-33(51)31(49)29(47)24(55-35)19-53-34-32(50)30(48)28(46)23(18-43)54-34)16-14-40(5)21(22(42)17-37)7-8-26-38(3)11-10-27(45)39(4,20-44)25(38)9-12-41(26,40)6/h7,22-35,43-51H,8-20H2,1-6H3/t22-,23+,24+,25+,26+,27-,28+,29+,30-,31-,32+,33+,34+,35-,38-,39-,40+,41+,42-/m0/s1
• InChI Key: JZJSMQHXFBDMBB-RTQWZQBFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₈O₁₄
• Molecular Weight: 797.00 g/mol
• Exact Mass: 796.46090684 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.90

Synonyms

• CHEBI:69374
• CHEMBL1910844
• DTXSID701316285
• Q27137713
• hederagenin 28-O-beta-D-glucopyranosyl-(1->6)-O-beta-D-glucopyranosyl ester
• 1-O-[(3beta)-3,23-dihydroxy-28-oxoolean-12-en-28-yl]-6-O-beta-D-glucopyranosyl-beta-D-glucopyranose
• 99624-66-5

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	97.50%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.68%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.80%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.59%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.01%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	87.01%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.27%	96.95%
CHEMBL5255	O00206	Toll-like receptor 4	85.00%	92.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.75%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.30%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.84%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.49%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.09%	94.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.59%	86.92%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.48%	89.05%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.64%	94.23%

Plants that contains it

• Dipsacus inermis
• Kalopanax septemlobus

Cross-Links

• PubChem: 57399039
• LOTUS: LTS0082782
• wikiData: Q27137713