[4-(7-Methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate

Details

• Internal ID: 3aee0f32-e504-4431-a3e8-1a3f8fdd74a2
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: [4-(7-methoxy-2-oxochromen-8-yl)-2-methyl-3-oxobutan-2-yl] 3-methylbutanoate
• SMILES (Canonical): CC(C)CC(=O)OC(C)(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC
• SMILES (Isomeric): CC(C)CC(=O)OC(C)(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC
• InChI: InChI=1S/C20H24O6/c1-12(2)10-18(23)26-20(3,4)16(21)11-14-15(24-5)8-6-13-7-9-17(22)25-19(13)14/h6-9,12H,10-11H2,1-5H3
• InChI Key: IVUUZDISSRIGJO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₆
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.15728848 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9798	97.98%
Caco-2	-	0.5227	52.27%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6120	61.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8715	87.15%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9266	92.66%
P-glycoprotein inhibitior	+	0.6569	65.69%
P-glycoprotein substrate	-	0.6657	66.57%
CYP3A4 substrate	+	0.5154	51.54%
CYP2C9 substrate	-	0.7765	77.65%
CYP2D6 substrate	-	0.8327	83.27%
CYP3A4 inhibition	-	0.7313	73.13%
CYP2C9 inhibition	-	0.8264	82.64%
CYP2C19 inhibition	-	0.7618	76.18%
CYP2D6 inhibition	-	0.9089	90.89%
CYP1A2 inhibition	+	0.6396	63.96%
CYP2C8 inhibition	-	0.6174	61.74%
CYP inhibitory promiscuity	-	0.8049	80.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6296	62.96%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.8869	88.69%
Skin irritation	-	0.8334	83.34%
Skin corrosion	-	0.9548	95.48%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8819	88.19%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8592	85.92%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.7133	71.33%
Acute Oral Toxicity (c)	III	0.6613	66.13%
Estrogen receptor binding	+	0.7370	73.70%
Androgen receptor binding	+	0.6645	66.45%
Thyroid receptor binding	+	0.6123	61.23%
Glucocorticoid receptor binding	+	0.7283	72.83%
Aromatase binding	+	0.6510	65.10%
PPAR gamma	+	0.6446	64.46%
Honey bee toxicity	-	0.8894	88.94%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7049	70.49%
Fish aquatic toxicity	+	0.9847	98.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.76%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.98%	85.14%
CHEMBL1255126	O15151	Protein Mdm4	89.93%	90.20%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.41%	94.00%
CHEMBL2535	P11166	Glucose transporter	88.39%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.74%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.74%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.28%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.92%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.21%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.48%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 14332453
• LOTUS: LTS0075653
• wikiData: Q105121314