Topazolin hydrate

Details

• Internal ID: 7cf71311-c705-43ac-b072-a3e25320fa1a
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
• IUPAC Name: 5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-3-methoxychromen-4-one
• SMILES (Canonical): CC(C)(CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)O
• SMILES (Isomeric): CC(C)(CCC1=C(C2=C(C=C1O)OC(=C(C2=O)OC)C3=CC=C(C=C3)O)O)O
• InChI: InChI=1S/C21H22O7/c1-21(2,26)9-8-13-14(23)10-15-16(17(13)24)18(25)20(27-3)19(28-15)11-4-6-12(22)7-5-11/h4-7,10,22-24,26H,8-9H2,1-3H3
• InChI Key: KEKIPSWUQGMGCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₇
• Molecular Weight: 386.40 g/mol
• Exact Mass: 386.13655304 g/mol
• Topological Polar Surface Area (TPSA): 116.00 Ų
• XlogP: 3.40

Synonyms

• CHEBI:197173
• LMPK12112683
• 5,7-dihydroxy-6-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-3-methoxychromen-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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.19%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.30%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.36%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.25%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.36%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.12%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	90.21%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.76%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.26%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.18%	85.14%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.57%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	85.12%	92.68%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.09%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	81.98%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	81.53%	93.31%
CHEMBL3194	P02766	Transthyretin	81.15%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.89%	95.78%

Plants that contains it

• Lupinus luteus

Cross-Links

• PubChem: 44259652
• LOTUS: LTS0082767
• wikiData: Q105140006