Phayomphenol A1

Details

• Internal ID: 943d9da3-c813-4597-9745-6b271793c828
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans
• IUPAC Name: (3R,4S)-3-acetyl-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydroisochromen-1-one
• SMILES (Canonical): CC(=O)C1C(C2=C(C=C(C=C2O)O)C(=O)O1)C3=CC=C(C=C3)O
• SMILES (Isomeric): CC(=O)[C@H]1[C@H](C2=C(C=C(C=C2O)O)C(=O)O1)C3=CC=C(C=C3)O
• InChI: InChI=1S/C17H14O6/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/h2-7,14,16,19-21H,1H3/t14-,16-/m0/s1
• InChI Key: ULVDXYXKRNQCCO-HOCLYGCPSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₆
• Molecular Weight: 314.29 g/mol
• Exact Mass: 314.07903816 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 2.00

Synonyms

• Phayomphenol A1
• BDBM50362639

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	97.57%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	94.96%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.58%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.13%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.74%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.93%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	87.32%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.04%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.55%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.76%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.73%	85.11%

Plants that contains it

• Anthoshorea roxburghii

Cross-Links

• PubChem: 57391943
• LOTUS: LTS0071749
• wikiData: Q105275371