Arbortristoside B

Details

• Internal ID: 1f534f3d-f2ea-4d8d-897d-f2c0094235f2
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: methyl (1S,4aS)-5-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-6-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate
• SMILES (Canonical): COC(=O)C1=COC(C2C1C(C(C2CO)O)OC(=O)C=CC3=CC(=C(C=C3)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): COC(=O)C1=CO[C@H](C2[C@@H]1C(C(C2CO)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C26H32O15/c1-37-24(36)12-9-38-25(41-26-22(35)21(34)20(33)15(8-28)39-26)18-11(7-27)19(32)23(17(12)18)40-16(31)5-3-10-2-4-13(29)14(30)6-10/h2-6,9,11,15,17-23,25-30,32-35H,7-8H2,1H3/b5-3+/t11?,15-,17-,18?,19?,20-,21+,22-,23?,25+,26+/m1/s1
• InChI Key: JVFPKSJJCQBJRO-ZIGVIQCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₅
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.17412031 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.10

Synonyms

• 97145-54-5
• Cyclopenta(c)pyran-4-carboxylic acid, 5-((3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl)oxy)-1-(beta-D-glucopyranosyloxy)-1,4a,5,6,7,7a-hexahydro-6-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,5alpha(E),6alpha,7alpha,7aalpha))-

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	99.73%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.96%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.44%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.08%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.49%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	93.19%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.67%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	89.43%	88.00%
CHEMBL4208	P20618	Proteasome component C5	86.17%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.71%	86.92%
CHEMBL2581	P07339	Cathepsin D	83.76%	98.95%
CHEMBL3194	P02766	Transthyretin	82.17%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	80.98%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.91%	94.45%

Plants that contains it

• Nyctanthes arbor-tristis

Cross-Links

• PubChem: 6442163
• LOTUS: LTS0256591
• wikiData: Q104396852