[1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobutan-2-yl] 3-methylbut-2-enoate

Details

• Internal ID: 15501e4d-937b-44e6-b0f1-ee4ac03a6add
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-1-oxobutan-2-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC(C)C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C=C(C)C
• SMILES (Isomeric): CC(C)C(C(=O)C1=C(C=CC2=C1OC(=O)C=C2)OC)OC(=O)C=C(C)C
• InChI: InChI=1S/C20H22O6/c1-11(2)10-16(22)26-19(12(3)4)18(23)17-14(24-5)8-6-13-7-9-15(21)25-20(13)17/h6-10,12,19H,1-5H3
• InChI Key: DYGOLEKLQJWOGJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₆
• Molecular Weight: 358.40 g/mol
• Exact Mass: 358.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 3.52
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9873	98.73%
Caco-2	+	0.8571	85.71%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6596	65.96%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9774	97.74%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8501	85.01%
P-glycoprotein inhibitior	+	0.8857	88.57%
P-glycoprotein substrate	-	0.6597	65.97%
CYP3A4 substrate	-	0.5095	50.95%
CYP2C9 substrate	-	0.5886	58.86%
CYP2D6 substrate	-	0.8926	89.26%
CYP3A4 inhibition	-	0.5904	59.04%
CYP2C9 inhibition	-	0.7017	70.17%
CYP2C19 inhibition	+	0.8123	81.23%
CYP2D6 inhibition	-	0.8783	87.83%
CYP1A2 inhibition	+	0.8729	87.29%
CYP2C8 inhibition	-	0.7240	72.40%
CYP inhibitory promiscuity	+	0.7830	78.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.4941	49.41%
Eye corrosion	-	0.9813	98.13%
Eye irritation	-	0.8342	83.42%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5060	50.60%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8144	81.44%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.5494	54.94%
Acute Oral Toxicity (c)	III	0.5250	52.50%
Estrogen receptor binding	+	0.7674	76.74%
Androgen receptor binding	+	0.7888	78.88%
Thyroid receptor binding	-	0.5647	56.47%
Glucocorticoid receptor binding	+	0.7165	71.65%
Aromatase binding	+	0.5705	57.05%
PPAR gamma	+	0.5851	58.51%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9925	99.25%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.62%	94.45%
CHEMBL2581	P07339	Cathepsin D	91.74%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.00%	96.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.56%	85.30%
CHEMBL1255126	O15151	Protein Mdm4	87.86%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.76%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.43%	99.23%
CHEMBL2535	P11166	Glucose transporter	85.27%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.30%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.64%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.83%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.50%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.25%	99.17%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 13917398
• LOTUS: LTS0054627
• wikiData: Q104991364