Cnidioside B

Details

• Internal ID: cfc98fc0-442d-4996-9163-52bcdc04df42
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 3-[7-methoxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-benzofuran-5-yl]propanoic acid
• SMILES (Canonical): COC1=C2C(=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCC(=O)O)C=CO2
• SMILES (Isomeric): COC1=C2C(=CC(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CCC(=O)O)C=CO2
• InChI: InChI=1S/C18H22O10/c1-25-17-15-9(4-5-26-15)6-8(2-3-11(20)21)16(17)28-18-14(24)13(23)12(22)10(7-19)27-18/h4-6,10,12-14,18-19,22-24H,2-3,7H2,1H3,(H,20,21)/t10-,12-,13+,14-,18+/m1/s1
• InChI Key: YVYNMIFMUKDFEC-AXOAAPQKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₁₀
• Molecular Weight: 398.40 g/mol
• Exact Mass: 398.12129689 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -0.10

Synonyms

• 141896-54-0
• MEGxp0_001375
• HY-N11540
• AKOS040735862
• NCGC00384499-01
• CS-0649312
• NCGC00384499-01_C18H22O10_5-Benzofuranpropanoic acid, 6-(beta-D-glucopyranosyloxy)-7-methoxy-

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	98.69%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.56%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.45%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.49%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.47%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.36%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.52%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.27%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	81.34%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.00%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.84%	86.92%

Plants that contains it

• Ammi majus
• Leptothyrsa sprucei
• Picrasma quassioides
• Ruta graveolens

Cross-Links

• PubChem: 24148534
• LOTUS: LTS0114915
• wikiData: Q105366304