Arthromerin B

Details

• Internal ID: 724410ef-7a4a-4265-af79-be22acf07b10
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: (2R,5S)-2-[[5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC=C(C=C3)O)O[C@H]4C(C([C@@H](C(O4)CO)O)O)O
• InChI: InChI=1S/C21H24O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-6,15-28H,7-8H2/t15?,16?,17-,18?,19?,20?,21-/m1/s1
• InChI Key: XWMNERHJDTUVJN-OFCVNSCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₄O₁₀
• Molecular Weight: 436.40 g/mol
• Exact Mass: 436.13694696 g/mol
• Topological Polar Surface Area (TPSA): 169.00 Ų
• XlogP: 0.20

Synonyms

• LMPK12020027

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	99.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.69%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.46%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	94.42%	91.49%
CHEMBL2581	P07339	Cathepsin D	90.91%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.18%	86.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.75%	96.37%
CHEMBL3194	P02766	Transthyretin	83.71%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.07%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	83.01%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.44%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.81%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.15%	95.89%

Plants that contains it

• Selliguea moulmeinensis

Cross-Links

• PubChem: 44257058
• LOTUS: LTS0071766
• wikiData: Q105343607