Comosin

Details

• Internal ID: 3092dd80-887e-4e0b-adb3-b875fbf46cd5
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 4-O-methylated isoflavonoids > 3-hydroxy,4-methoxyisoflavonoids
• IUPAC Name: [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-chromen-3-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC1(COC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)O
• SMILES (Isomeric): CC(=O)OCC1(COC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)OC)O
• InChI: InChI=1S/C19H18O8/c1-10(20)26-8-19(11-3-4-15(25-2)13(22)5-11)9-27-16-7-12(21)6-14(23)17(16)18(19)24/h3-7,21-23H,8-9H2,1-2H3
• InChI Key: IOLHWMMZYCBLRD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₈
• Molecular Weight: 374.30 g/mol
• Exact Mass: 374.10016753 g/mol
• Topological Polar Surface Area (TPSA): 123.00 Ų
• XlogP: 2.20

Synonyms

• CHEBI:175798
• DTXSID001112860
• [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-2H-chromen-3-yl]methyl acetate
• [5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]methyl acetate
• 3-[(Acetyloxy)methyl]-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one, 9CI
• 4H-1-Benzopyran-4-one, 3-[(acetyloxy)methyl]-2,3-dihydro-5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-
• 99877-69-7

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.19%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.68%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.52%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.20%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.51%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.16%	89.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.47%	94.80%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.73%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.57%	90.00%
CHEMBL2535	P11166	Glucose transporter	83.14%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.77%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	80.57%	94.75%

Plants that contains it

• Leopoldia comosa

Cross-Links

• PubChem: 21676269
• LOTUS: LTS0086194
• wikiData: Q105116748