(3S)-3-(2-hydroxy-3,4-dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one

Details

• Internal ID: 22ecc84b-6008-4876-8ef0-8b7ef0fad89b
• Taxonomy: Phenylpropanoids and polyketides > Isoflavonoids > O-methylated isoflavonoids > 7-O-methylated isoflavonoids
• IUPAC Name: (3S)-3-(2-hydroxy-3,4-dimethoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=CC2=C(C=C1)C(=O)C(CO2)C3=C(C(=C(C=C3)OC)OC)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)C(=O)[C@H](CO2)C3=C(C(=C(C=C3)OC)OC)O
• InChI: InChI=1S/C18H18O6/c1-21-10-4-5-12-15(8-10)24-9-13(16(12)19)11-6-7-14(22-2)18(23-3)17(11)20/h4-8,13,20H,9H2,1-3H3/t13-/m1/s1
• InChI Key: ZBQLNLXUUBOEOZ-CYBMUJFWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₈O₆
• Molecular Weight: 330.30 g/mol
• Exact Mass: 330.11033829 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 2.60

Synonyms

There are no found synonyms.

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	98.18%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.92%	95.56%
CHEMBL2581	P07339	Cathepsin D	94.72%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.50%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.41%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.37%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.15%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.84%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.24%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.08%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.77%	97.09%
CHEMBL2056	P21728	Dopamine D1 receptor	86.47%	91.00%
CHEMBL4208	P20618	Proteasome component C5	85.52%	90.00%
CHEMBL1907	P15144	Aminopeptidase N	84.31%	93.31%
CHEMBL2535	P11166	Glucose transporter	84.04%	98.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.76%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.72%	91.19%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.76%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.24%	99.23%

Plants that contains it

• Myroxylon peruiferum

Cross-Links

• PubChem: 163191419
• LOTUS: LTS0110431
• wikiData: Q105370785