7-O-Methylporiol

Details

• Internal ID: 96f0d6b4-7e04-4128-9a3c-c095a0f1eaf9
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)OC
• SMILES (Isomeric): CC1=C(C=C2C(=C1O)C(=O)CC(O2)C3=CC=C(C=C3)O)OC
• InChI: InChI=1S/C17H16O5/c1-9-13(21-2)8-15-16(17(9)20)12(19)7-14(22-15)10-3-5-11(18)6-4-10/h3-6,8,14,18,20H,7H2,1-2H3
• InChI Key: LNRAFJFUMJDPEP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₅
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 3.10

Synonyms

• 5,4'-DIHYDROXY-6-METHYL-7-METHOXYFLAVANONE
• 5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
• 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-, (S)-; (2S)-2,3-Dihydro-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-6-methyl-4H-1-benzopyran-4-one
• AKOS032948950

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	95.47%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.06%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.04%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.22%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.87%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.36%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.95%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.79%	95.89%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.54%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.92%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.66%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.19%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.94%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.37%	90.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	81.31%	82.38%

Plants that contains it

• Abies nephrolepis

Cross-Links

• PubChem: 74819420
• LOTUS: LTS0083154
• wikiData: Q105154445