Chikusetsusaponin-IVa butyl ester

Details

• Internal ID: 36485340-d580-49ee-9632-d5c08f61b90d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: butyl (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,4,6a,6b,11,11,14b-heptamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES (Canonical): CCCCOC(=O)C1C(C(C(C(O1)OC2CCC3(C(C2(C)C)CCC4(C3CC=C5C4(CCC6(C5CC(CC6)(C)C)C(=O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)O)O)O
• SMILES (Isomeric): CCCCOC(=O)[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]4([C@@H]3CC=C5[C@]4(CC[C@@]6([C@H]5CC(CC6)(C)C)C(=O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)O)O)O
• InChI: InChI=1S/C46H74O14/c1-9-10-21-56-37(54)36-33(51)32(50)35(53)39(59-36)58-29-14-15-43(6)27(42(29,4)5)13-16-45(8)28(43)12-11-24-25-22-41(2,3)17-19-46(25,20-18-44(24,45)7)40(55)60-38-34(52)31(49)30(48)26(23-47)57-38/h11,25-36,38-39,47-53H,9-10,12-23H2,1-8H3/t25-,26+,27-,28+,29-,30+,31-,32-,33-,34+,35+,36-,38-,39+,43-,44+,45+,46-/m0/s1
• InChI Key: UMELIPOCPCVHGJ-GUQBEPFPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₇₄O₁₄
• Molecular Weight: 851.10 g/mol
• Exact Mass: 850.50785703 g/mol
• Topological Polar Surface Area (TPSA): 222.00 Ų
• XlogP: 5.90

Synonyms

• CHEBI:67979
• CHEMBL502145
• Calenduloside F 6'-O-butyl ester
• calenduloside F 6'-O-n butyl ester
• Q27136464

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	97.47%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.94%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.79%	97.09%
CHEMBL2581	P07339	Cathepsin D	93.99%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.37%	99.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.33%	97.25%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.04%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.96%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.95%	90.17%
CHEMBL5255	O00206	Toll-like receptor 4	88.45%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.23%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.14%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.00%	86.33%
CHEMBL4302	P08183	P-glycoprotein 1	84.68%	92.98%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.41%	91.81%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.23%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.41%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.22%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	83.01%	96.77%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.46%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.35%	92.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.81%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.05%	89.00%

Plants that contains it

• Achyranthes bidentata
• Aralia armata
• Calendula officinalis
• Panax japonicus

Cross-Links

• PubChem: 44566502
• NPASS: NPC39211
• ChEMBL: CHEMBL502145
• LOTUS: LTS0092362
• wikiData: Q27136464