4,5-Dimethoxyl-7-methylcoumarin

Details

• Internal ID: b1129e39-9f05-489e-93eb-1836df5ef0e3
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 4,5-dimethoxy-7-methylchromen-2-one
• SMILES (Canonical): CC1=CC2=C(C(=C1)OC)C(=CC(=O)O2)OC
• SMILES (Isomeric): CC1=CC2=C(C(=C1)OC)C(=CC(=O)O2)OC
• InChI: InChI=1S/C12H12O4/c1-7-4-8(14-2)12-9(15-3)6-11(13)16-10(12)5-7/h4-6H,1-3H3
• InChI Key: ZCMVFWPWSYKLQB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.12
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9850	98.50%
Caco-2	+	0.7798	77.98%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5339	53.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9521	95.21%
OATP1B3 inhibitior	+	0.9704	97.04%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8707	87.07%
P-glycoprotein inhibitior	-	0.8171	81.71%
P-glycoprotein substrate	-	0.9543	95.43%
CYP3A4 substrate	-	0.6119	61.19%
CYP2C9 substrate	-	0.7010	70.10%
CYP2D6 substrate	-	0.8488	84.88%
CYP3A4 inhibition	-	0.5968	59.68%
CYP2C9 inhibition	-	0.8927	89.27%
CYP2C19 inhibition	-	0.7091	70.91%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	+	0.9569	95.69%
CYP2C8 inhibition	-	0.8957	89.57%
CYP inhibitory promiscuity	+	0.5117	51.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5368	53.68%
Eye corrosion	-	0.8616	86.16%
Eye irritation	+	0.9242	92.42%
Skin irritation	-	0.7486	74.86%
Skin corrosion	-	0.9923	99.23%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9547	95.47%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5537	55.37%
Acute Oral Toxicity (c)	II	0.5073	50.73%
Estrogen receptor binding	-	0.5915	59.15%
Androgen receptor binding	+	0.7153	71.53%
Thyroid receptor binding	-	0.7241	72.41%
Glucocorticoid receptor binding	-	0.4880	48.80%
Aromatase binding	+	0.7510	75.10%
PPAR gamma	+	0.5883	58.83%
Honey bee toxicity	-	0.8693	86.93%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8986	89.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.13%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL2581	P07339	Cathepsin D	86.45%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.66%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.68%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.98%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.76%	94.45%
CHEMBL5979	P05186	Alkaline phosphatase, tissue-nonspecific isozyme	81.61%	85.40%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.23%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.33%	85.14%

Plants that contains it

• Eriocapitella tomentosa

Cross-Links

• PubChem: 101417364
• LOTUS: LTS0101739
• wikiData: Q105371266