Isoscrophulariosid

Details

• Internal ID: b9f0e73c-b84e-4863-8a3a-0ad290407c64
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Iridoid O-glycosides
• IUPAC Name: [(1S,4aR,5S,7aS)-5-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,7a-tetrahydrocyclopenta[c]pyran-7-yl]methyl (E)-3-phenylprop-2-enoate
• InChI: InChI=1S/C24H28O10/c25-11-17-20(28)21(29)22(30)24(33-17)34-23-19-14(10-16(26)15(19)8-9-31-23)12-32-18(27)7-6-13-4-2-1-3-5-13/h1-10,15-17,19-26,28-30H,11-12H2/b7-6+/t15-,16+,17?,19+,20?,21?,22?,23-,24?/m0/s1
• InChI Key: CVCVKDKFYYUQSF-VKTUIASDSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₁₀
• Molecular Weight: 476.50 g/mol
• Exact Mass: 476.16824709 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: -0.40

Synonyms

• 25654-86-8
• Isoscrophulariosid
• Isoscrophularioside
• SCROPHULARIOSID ISO
• CHEMBL2000374
• DTXSID10419588
• NSC-362012

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	97.46%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.23%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.50%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.38%	96.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	91.54%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.88%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.04%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.64%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	87.02%	94.73%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	85.54%	94.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.83%	97.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.39%	94.08%
CHEMBL5678	P34947	G protein-coupled receptor kinase 5	81.30%	88.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.20%	95.50%
CHEMBL5028	O14672	ADAM10	80.26%	97.50%

Plants that contains it

• Penstemon serrulatus
• Wulfenia carinthiaca

Cross-Links

• PubChem: 5384786
• LOTUS: LTS0127646
• wikiData: Q82230663