3,4-Dihydrocoumarin, 4,4-dimethyl-6-ethyl-

Details

• Internal ID: 047d0101-61fb-478a-8e10-49138c9d7903
• Taxonomy: Phenylpropanoids and polyketides > 3,4-dihydrocoumarins
• IUPAC Name: 6-ethyl-4,4-dimethyl-3H-chromen-2-one
• SMILES (Canonical): CCC1=CC2=C(C=C1)OC(=O)CC2(C)C
• SMILES (Isomeric): CCC1=CC2=C(C=C1)OC(=O)CC2(C)C
• InChI: InChI=1S/C13H16O2/c1-4-9-5-6-11-10(7-9)13(2,3)8-12(14)15-11/h5-7H,4,8H2,1-3H3
• InChI Key: GEZUEVJBQGETFG-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₂
• Molecular Weight: 204.26 g/mol
• Exact Mass: 204.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

• 6-Ethyl-4,4-dimethyl-2-chromanone #
• 3,4-Dihydrocoumarin, 4,4-dimethyl-6-ethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9970	99.70%
Caco-2	+	0.9583	95.83%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6553	65.53%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8964	89.64%
OATP1B3 inhibitior	+	0.9741	97.41%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.6841	68.41%
P-glycoprotein inhibitior	-	0.9686	96.86%
P-glycoprotein substrate	-	0.9308	93.08%
CYP3A4 substrate	-	0.5395	53.95%
CYP2C9 substrate	-	0.6092	60.92%
CYP2D6 substrate	-	0.8026	80.26%
CYP3A4 inhibition	-	0.9355	93.55%
CYP2C9 inhibition	+	0.5444	54.44%
CYP2C19 inhibition	+	0.5634	56.34%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	+	0.6593	65.93%
CYP2C8 inhibition	-	0.8076	80.76%
CYP inhibitory promiscuity	-	0.6851	68.51%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8913	89.13%
Carcinogenicity (trinary)	Non-required	0.5403	54.03%
Eye corrosion	-	0.9434	94.34%
Eye irritation	+	0.9529	95.29%
Skin irritation	-	0.7574	75.74%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	-	0.5944	59.44%
Human Ether-a-go-go-Related Gene inhibition	-	0.3925	39.25%
Micronuclear	-	0.7541	75.41%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	+	0.6472	64.72%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.6716	67.16%
Acute Oral Toxicity (c)	III	0.7709	77.09%
Estrogen receptor binding	-	0.8876	88.76%
Androgen receptor binding	-	0.5228	52.28%
Thyroid receptor binding	-	0.7296	72.96%
Glucocorticoid receptor binding	-	0.9003	90.03%
Aromatase binding	-	0.5510	55.10%
PPAR gamma	-	0.8687	86.87%
Honey bee toxicity	-	0.8776	87.76%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9170	91.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.29%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.43%	86.33%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.05%	96.77%
CHEMBL4208	P20618	Proteasome component C5	85.96%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.68%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.10%	95.56%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.50%	94.80%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.07%	85.30%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	81.63%	93.40%

Plants that contains it

• Schisandra chinensis

Cross-Links

• PubChem: 605048
• NPASS: NPC50798