Isookanin

Details

• Internal ID: 2e3ce0f3-736e-4612-b374-c4996dea3730
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): C1C(OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
• SMILES (Isomeric): C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O
• InChI: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1
• InChI Key: ZPVNWCMRCGXRJD-ZDUSSCGKSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₆
• Molecular Weight: 288.25 g/mol
• Exact Mass: 288.06338810 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.50

Synonyms

• 1036-49-3
• (S)-2-(3,4-Dihydroxyphenyl)-7,8-dihydroxychroman-4-one
• (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-2,3-dihydrochromen-4-one
• 3',4',7,8-Tetrahydroxyflavanone
• CHEMBL4747567
• HY-N7677
• AKOS040760476
• FS-7142
• CS-0135184
• D85185
• Q63396561
• (s)-2-(3,4-dihydroxyphenyl)-7,8 dihydroxychroman-4-one
• (2S)-2-(3,4-dihydroxyphenyl)-7,8-dihydroxy-3,4-dihydro-2H-1-benzopyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL2392	P06746	DNA polymerase beta	398.1 nM	Potency	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	99.74%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.28%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.73%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.33%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.52%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.66%	99.15%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.86%	85.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.77%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	82.87%	93.40%
CHEMBL3194	P02766	Transthyretin	82.72%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.48%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.23%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.79%	99.23%

Plants that contains it

• Acacia confusa
• Acacia melanoxylon
• Acacia papyrocarpa
• Canarium album

Cross-Links

• PubChem: 91196552
• LOTUS: LTS0078508
• wikiData: Q63396561