5-Methoxysuberenone

Details

• Internal ID: ca68cc5e-dee2-43b4-8d11-ee68f3ac295f
• Taxonomy: Phenylpropanoids and polyketides > Cinnamic acids and derivatives
• IUPAC Name: 5,7-dimethoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
• InChI: InChI=1S/C15H14O5/c1-9(16)4-5-10-12(18-2)8-13-11(15(10)19-3)6-7-14(17)20-13/h4-8H,1-3H3/b5-4+
• InChI Key: NPJLGRLMKZVOED-SNAWJCMRSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.41
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• 85011-58-1
• 5,7-dimethoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
• AKOS040763692
• FS-7944

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9860	98.60%
Caco-2	+	0.7620	76.20%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6156	61.56%
OATP2B1 inhibitior	-	0.8630	86.30%
OATP1B1 inhibitior	+	0.9347	93.47%
OATP1B3 inhibitior	+	0.9908	99.08%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4802	48.02%
P-glycoprotein inhibitior	-	0.5862	58.62%
P-glycoprotein substrate	-	0.7628	76.28%
CYP3A4 substrate	-	0.5113	51.13%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8632	86.32%
CYP3A4 inhibition	-	0.6456	64.56%
CYP2C9 inhibition	-	0.8987	89.87%
CYP2C19 inhibition	-	0.8719	87.19%
CYP2D6 inhibition	-	0.9537	95.37%
CYP1A2 inhibition	+	0.9067	90.67%
CYP2C8 inhibition	+	0.4721	47.21%
CYP inhibitory promiscuity	+	0.6291	62.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Danger	0.4385	43.85%
Eye corrosion	-	0.9709	97.09%
Eye irritation	-	0.5889	58.89%
Skin irritation	-	0.7908	79.08%
Skin corrosion	-	0.9818	98.18%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	+	0.7559	75.59%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.9227	92.27%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7169	71.69%
Acute Oral Toxicity (c)	II	0.7142	71.42%
Estrogen receptor binding	+	0.8932	89.32%
Androgen receptor binding	+	0.8230	82.30%
Thyroid receptor binding	-	0.6318	63.18%
Glucocorticoid receptor binding	+	0.7505	75.05%
Aromatase binding	+	0.8527	85.27%
PPAR gamma	-	0.5384	53.84%
Honey bee toxicity	-	0.8680	86.80%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9881	98.81%

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	97.37%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.35%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.05%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.70%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.45%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.41%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.69%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.64%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.08%	99.17%
CHEMBL2535	P11166	Glucose transporter	81.38%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.45%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.15%	85.14%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.14%	89.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.10%	99.23%

Plants that contains it

• Zanthoxylum asiaticum

Cross-Links

• PubChem: 17747008
• LOTUS: LTS0239118
• wikiData: Q105183078