2,8-Dimethyl-7-(2-methylprop-1-enyl)chromen-4-one

Details

• Internal ID: 42c7e29a-1471-4e36-a277-6fc440940eb0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2,8-dimethyl-7-(2-methylprop-1-enyl)chromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C(=C(C=C2)C=C(C)C)C
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C(=C(C=C2)C=C(C)C)C
• InChI: InChI=1S/C15H16O2/c1-9(2)7-12-5-6-13-14(16)8-10(3)17-15(13)11(12)4/h5-8H,1-4H3
• InChI Key: LHJRPISXRGEVQO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₂
• Molecular Weight: 228.29 g/mol
• Exact Mass: 228.115029749 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.83
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8472	84.72%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7223	72.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9343	93.43%
OATP1B3 inhibitior	+	0.9885	98.85%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7148	71.48%
P-glycoprotein inhibitior	-	0.7298	72.98%
P-glycoprotein substrate	-	0.8500	85.00%
CYP3A4 substrate	-	0.5101	51.01%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.6696	66.96%
CYP2C9 inhibition	+	0.5424	54.24%
CYP2C19 inhibition	+	0.8858	88.58%
CYP2D6 inhibition	-	0.8556	85.56%
CYP1A2 inhibition	+	0.9583	95.83%
CYP2C8 inhibition	-	0.8058	80.58%
CYP inhibitory promiscuity	+	0.8916	89.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9858	98.58%
Eye irritation	+	0.6815	68.15%
Skin irritation	-	0.6584	65.84%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4698	46.98%
Micronuclear	+	0.5059	50.59%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	+	0.5548	55.48%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.6156	61.56%
Acute Oral Toxicity (c)	III	0.7134	71.34%
Estrogen receptor binding	+	0.7503	75.03%
Androgen receptor binding	+	0.7874	78.74%
Thyroid receptor binding	-	0.4916	49.16%
Glucocorticoid receptor binding	+	0.7335	73.35%
Aromatase binding	+	0.8406	84.06%
PPAR gamma	+	0.6011	60.11%
Honey bee toxicity	-	0.9437	94.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.9768	97.68%

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	98.09%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.39%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	95.29%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.64%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.15%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.99%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.26%	94.45%
CHEMBL1937	Q92769	Histone deacetylase 2	81.20%	94.75%

Plants that contains it

• Leucas inflata

Cross-Links

• PubChem: 15479578
• LOTUS: LTS0208713
• wikiData: Q105151810