Okanin 3,4,3',4'-tetramethyl ether

Details

• Internal ID: 004f90f2-31ad-4715-a8eb-6b04776986b8
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)prop-2-en-1-one
• InChI: InChI=1S/C19H20O6/c1-22-15-9-6-12(11-17(15)24-3)5-8-14(20)13-7-10-16(23-2)19(25-4)18(13)21/h5-11,21H,1-4H3/b8-5+
• InChI Key: BOYAGHNMYQPGKZ-VMPITWQZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₆
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.12598835 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.32
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

• MLS002695095
• 57062-90-5
• NSC91848
• CHEMBL316850
• DTXSID00418883
• LMPK12120183
• NSC-91848

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.9385	93.85%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.8159	81.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9371	93.71%
OATP1B3 inhibitior	+	0.9651	96.51%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.5869	58.69%
P-glycoprotein inhibitior	+	0.7916	79.16%
P-glycoprotein substrate	-	0.8795	87.95%
CYP3A4 substrate	-	0.5499	54.99%
CYP2C9 substrate	-	0.8053	80.53%
CYP2D6 substrate	-	0.8356	83.56%
CYP3A4 inhibition	+	0.5168	51.68%
CYP2C9 inhibition	-	0.9746	97.46%
CYP2C19 inhibition	+	0.5781	57.81%
CYP2D6 inhibition	-	0.9008	90.08%
CYP1A2 inhibition	+	0.7048	70.48%
CYP2C8 inhibition	+	0.7921	79.21%
CYP inhibitory promiscuity	+	0.6325	63.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7825	78.25%
Carcinogenicity (trinary)	Non-required	0.6008	60.08%
Eye corrosion	-	0.9615	96.15%
Eye irritation	-	0.5700	57.00%
Skin irritation	-	0.7313	73.13%
Skin corrosion	-	0.9864	98.64%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5202	52.02%
Micronuclear	+	0.5733	57.33%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8715	87.15%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.8125	81.25%
Nephrotoxicity	-	0.8313	83.13%
Acute Oral Toxicity (c)	III	0.6006	60.06%
Estrogen receptor binding	+	0.9431	94.31%
Androgen receptor binding	+	0.8173	81.73%
Thyroid receptor binding	+	0.7790	77.90%
Glucocorticoid receptor binding	+	0.7304	73.04%
Aromatase binding	+	0.6731	67.31%
PPAR gamma	+	0.6896	68.96%
Honey bee toxicity	-	0.9324	93.24%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	0.9852	98.52%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.66%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.99%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.08%	91.11%
CHEMBL3194	P02766	Transthyretin	91.47%	90.71%
CHEMBL2535	P11166	Glucose transporter	91.16%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.01%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.58%	95.50%
CHEMBL1255126	O15151	Protein Mdm4	86.29%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.15%	99.17%
CHEMBL4208	P20618	Proteasome component C5	85.15%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.93%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.83%	94.45%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	80.87%	98.21%

Plants that contains it

• Bidens torta

Cross-Links

• PubChem: 5380306
• LOTUS: LTS0016038
• wikiData: Q76305918