Saponin IV

Details

• Internal ID: 5b751376-29ff-4945-a593-6ab1add058f0
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
• IUPAC Name: (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,4S,5S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-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-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(C(COC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC([C@@H]([C@H]2O)O)OC3[C@H]([C@H](CO[C@H]3O[C@H]4CC[C@]5([C@H]([C@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O)C)C)C)O)O)CO)O)O)O
• InChI: InChI=1S/C47H76O17/c1-22-30(51)32(53)34(55)38(60-22)63-36-26(19-48)61-39(35(56)33(36)54)64-37-31(52)25(50)20-59-40(37)62-29-11-12-43(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/h8,22,24-40,48-56H,9-21H2,1-7H3,(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: YADGZOSBSVGMPD-AINJXWRASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₇₆O₁₇
• Molecular Weight: 913.10 g/mol
• Exact Mass: 912.50825095 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: 1.50

Synonyms

• Olean-12-en-28-oic acid, 3-[[O-6-deoxy-.alpha.-L-mannopyranosyl-(1->4)-O-D-glucopyranosyl-(1->2)-(2xi)-.alpha.-L-erythro-pentopyranosyl]oxy]-23-hydroxy-, (3.beta.)-

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	96.53%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.93%	97.36%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.54%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.57%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.56%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.01%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.91%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.75%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.67%	96.77%
CHEMBL5028	O14672	ADAM10	83.27%	97.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.23%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.39%	91.07%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.41%	95.50%
CHEMBL2581	P07339	Cathepsin D	80.31%	98.95%

Plants that contains it

• Hedera colchica
• Pulsatilla cernua
• Pulsatilla chinensis
• Serjania salzmanniana

Cross-Links

• PubChem: 482159
• LOTUS: LTS0055090
• wikiData: Q105345332