Butyroside A

Details

• Internal ID: bafa3ca7-b718-4889-940b-0f6e12e74723
• 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)-4-[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-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(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4)C)C)O)(C)CO)OC8C(C(C(C(O8)CO)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(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]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(C[C@H]([C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)O)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O[C@H]1[C@@H]([C@](CO1)(CO)O)O)O
• InChI: InChI=1S/C57H92O27/c1-23-39(80-45-38(71)40(29(64)19-75-45)81-49-43(72)57(74,21-60)22-77-49)35(68)37(70)46(78-23)82-41-32(65)28(63)18-76-48(41)84-50(73)56-12-10-51(2,3)14-25(56)24-8-9-31-52(4)15-27(62)44(83-47-36(69)34(67)33(66)30(17-58)79-47)53(5,20-59)42(52)26(61)16-55(31,7)54(24,6)11-13-56/h8,23,25-49,58-72,74H,9-22H2,1-7H3/t23-,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-,52+,53-,54+,55+,56-,57+/m0/s1
• InChI Key: CLNPDDMTKIPNGZ-CBWPOEHASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₂O₂₇
• Molecular Weight: 1209.30 g/mol
• Exact Mass: 1208.58259765 g/mol
• Topological Polar Surface Area (TPSA): 433.00 Ų
• XlogP: -3.20

Synonyms

• DTXSID601022146

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	99.23%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	97.02%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	94.57%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.39%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.61%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.30%	95.17%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	92.32%	86.92%
CHEMBL2581	P07339	Cathepsin D	91.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.14%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	90.22%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.23%	96.09%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.47%	91.24%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.98%	97.25%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.76%	89.00%
CHEMBL4302	P08183	P-glycoprotein 1	86.34%	92.98%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.84%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.15%	95.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.57%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.93%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.41%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.52%	96.61%

Plants that contains it

• Argania spinosa
• Diploknema butyracea

Cross-Links

• PubChem: 101630490
• LOTUS: LTS0163701
• wikiData: Q104963679