Blumeatin B

Details

• Internal ID: 6e338e82-2c70-4d60-bef6-9b3b2f50a8f4
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: (2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• SMILES (Canonical): COC1=C(C=C(C=C1)C2C(C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)OC)O)O)O
• InChI: InChI=1S/C17H16O7/c1-22-9-6-11(19)14-13(7-9)24-17(16(21)15(14)20)8-3-4-12(23-2)10(18)5-8/h3-7,16-19,21H,1-2H3/t16-,17+/m0/s1
• InChI Key: SVPNMFZMHPLGRR-DLBZAZTESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₇
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.08960285 g/mol
• Topological Polar Surface Area (TPSA): 105.00 Ų
• XlogP: 2.10

Synonyms

• 79995-67-8
• 4H-1-Benzopyran-4-one, 2,3-dihydro-3,5-dihydroxy-2-(3-hydroxy-4-methox yphenyl)-7-methoxy-, (2R,3R)-
• (2R,3R)-3,5-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
• DTXSID301000894
• (+)-4',7-Di-O-methyl-(2R,3R)-dihydroquercetin; (+)-4',7-Dimethoxy-(2R,3R)-dihydroquercetin; (2R,3R)-dihydroquercetin-4',7-dimethyl ether
• HY-N2943
• AKOS040761421
• FS-9043
• CS-0023569
• E87092
• (2R,3R)-3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychroman-4-one
• 3,5-Dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.59%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.85%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.70%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.38%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.81%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.92%	99.15%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.56%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.09%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.54%	99.23%
CHEMBL2535	P11166	Glucose transporter	88.16%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.18%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.92%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.01%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	82.08%	94.73%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.00%	97.14%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.16%	93.99%

Plants that contains it

• Blumea balsamifera
• Blumea fistulosa
• Chromolaena odorata
• Eupatorium capillifolium
• Iris potaninii

Cross-Links

• PubChem: 157600
• LOTUS: LTS0181986
• wikiData: Q72447704