1'S-Dihydrophayomphenol A2

Details

• Internal ID: 22753db8-345c-41af-974e-5ba920c76ba1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3S,4S)-5,7-dihydroxy-3-[(1S)-1-hydroxyethyl]-4-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
• InChI: InChI=1S/C17H16O6/c1-8(18)16-14(9-2-4-10(19)5-3-9)15-12(17(22)23-16)6-11(20)7-13(15)21/h2-8,14,16,18-21H,1H3/t8-,14-,16+/m0/s1
• InChI Key: PDFTZITXJDVBHO-OCDRQSPJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₆
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.09468823 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 2.00

Synonyms

• 1'S-Dihydrophayomphenol A2
• BDBM50362636

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	97.34%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.01%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	94.03%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.02%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.09%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.58%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.05%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	87.52%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.00%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.75%	99.23%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.74%	85.11%
CHEMBL4208	P20618	Proteasome component C5	82.19%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.64%	97.09%
CHEMBL2535	P11166	Glucose transporter	80.67%	98.75%

Plants that contains it

• Anthoshorea roxburghii

Cross-Links

• PubChem: 57402410
• LOTUS: LTS0122201
• wikiData: Q105206454