Lawinal

Details

• Internal ID: a3047f2f-226d-4acc-a221-24d5f20a5cd6
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: (2S)-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
• SMILES (Canonical): CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC=CC=C3)C=O)O
• SMILES (Isomeric): CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3)C=O)O
• InChI: InChI=1S/C17H14O5/c1-9-15(20)11(8-18)17-14(16(9)21)12(19)7-13(22-17)10-5-3-2-4-6-10/h2-6,8,13,20-21H,7H2,1H3/t13-/m0/s1
• InChI Key: ONESXBRHUWVWFD-ZDUSSCGKSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄O₅
• Molecular Weight: 298.29 g/mol
• Exact Mass: 298.08412354 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.10

Synonyms

• 55743-09-4
• 2H-1-Benzopyran-8-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-, (S)-
• CHEMBL53664
• DTXSID90971119
• 5,7-Dihydroxy-6-methyl-4-oxo-2-phenyl-3,4-dihydro-2H-1-benzopyran-8-carbaldehyde
• (2S)-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-2,3-dihydrochromene-8-carbaldehyde
• (2S)-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-chromane-8-carbaldehyde
• 2H-1-Benzopyran-8-carboxaldehyde, 3,4-dihydro-5,7-dihydroxy-6-methyl-4-oxo-2-phenyl-, (2S)-

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	98.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.58%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.47%	99.23%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	90.49%	98.11%
CHEMBL1951	P21397	Monoamine oxidase A	87.98%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.60%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	86.73%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.13%	86.33%

Plants that contains it

• Syzygium nervosum

Cross-Links

• PubChem: 189152
• LOTUS: LTS0200195
• wikiData: Q82954544