Methylophiopogonanone A

Details

• Internal ID: 0ce4fc21-be26-4253-bde1-17793b979af1
• Taxonomy: Phenylpropanoids and polyketides > Homoisoflavonoids > Homoisoflavans > Homoisoflavanones
• IUPAC Name: (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C19H18O6/c1-9-16(20)10(2)19-15(17(9)21)18(22)12(7-23-19)5-11-3-4-13-14(6-11)25-8-24-13/h3-4,6,12,20-21H,5,7-8H2,1-2H3/t12-/m1/s1
• InChI Key: BXTNNJIQILYHJB-GFCCVEGCSA-N
• Popularity: 20 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 85.20 Ų
• XlogP: 3.80

Synonyms

• 74805-92-8
• (3R)-3-(1,3-benzodioxol-5-ylmethyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
• 8-Methylophiopogonanone A
• DTXSID60703469
• CHEBI:189526
• HY-N2437
• AKOS032949001
• 4H-1-Benzopyran-4-one,3-(1,3-benzodioxol-5-ylmethyl)-2,3-dihydro-5,7-dihydroxy-6,8-dimethyl-, (3R)-
• AC-34355
• MS-25235
• Methylophiopogonanone A, analytical standard
• CS-0022655
• A865797
• (3R)-3-[(2H-1,3-Benzodioxol-5-yl)methyl]-5,7-dihydroxy-6,8-dimethyl-2,3-dihydro-4H-1-benzopyran-4-one

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
CHEMBL2581	P07339	Cathepsin D	97.58%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.38%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.94%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.80%	96.77%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	94.61%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.42%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	90.06%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.48%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.38%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	86.67%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.42%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.98%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.74%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.29%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.06%	90.71%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.04%	95.89%

Plants that contains it

• Ophiopogon japonicus

Cross-Links

• PubChem: 53466984
• LOTUS: LTS0136180
• wikiData: Q72493945