5,7-Dimethoxy-2-propan-2-ylchromen-4-one

Details

• Internal ID: 09991723-c808-49a9-b978-1df5af235a05
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dimethoxy-2-propan-2-ylchromen-4-one
• SMILES (Canonical): CC(C)C1=CC(=O)C2=C(O1)C=C(C=C2OC)OC
• SMILES (Isomeric): CC(C)C1=CC(=O)C2=C(O1)C=C(C=C2OC)OC
• InChI: InChI=1S/C14H16O4/c1-8(2)11-7-10(15)14-12(17-4)5-9(16-3)6-13(14)18-11/h5-8H,1-4H3
• InChI Key: VVYHDHMKQMHFSH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₄
• Molecular Weight: 248.27 g/mol
• Exact Mass: 248.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.93
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9916	99.16%
Caco-2	+	0.8001	80.01%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6355	63.55%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9487	94.87%
OATP1B3 inhibitior	+	0.9901	99.01%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.8603	86.03%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.9097	90.97%
CYP3A4 substrate	-	0.5718	57.18%
CYP2C9 substrate	-	0.8233	82.33%
CYP2D6 substrate	-	0.8270	82.70%
CYP3A4 inhibition	+	0.5162	51.62%
CYP2C9 inhibition	-	0.6110	61.10%
CYP2C19 inhibition	+	0.7119	71.19%
CYP2D6 inhibition	-	0.7909	79.09%
CYP1A2 inhibition	+	0.9676	96.76%
CYP2C8 inhibition	-	0.9309	93.09%
CYP inhibitory promiscuity	+	0.5961	59.61%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Non-required	0.5805	58.05%
Eye corrosion	-	0.9075	90.75%
Eye irritation	+	0.6762	67.62%
Skin irritation	-	0.7962	79.62%
Skin corrosion	-	0.9922	99.22%
Ames mutagenesis	-	0.5000	50.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5830	58.30%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	-	0.6875	68.75%
skin sensitisation	-	0.9397	93.97%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	+	0.5479	54.79%
Acute Oral Toxicity (c)	III	0.6703	67.03%
Estrogen receptor binding	+	0.6498	64.98%
Androgen receptor binding	+	0.7235	72.35%
Thyroid receptor binding	-	0.5000	50.00%
Glucocorticoid receptor binding	-	0.6009	60.09%
Aromatase binding	+	0.8264	82.64%
PPAR gamma	+	0.6656	66.56%
Honey bee toxicity	-	0.8485	84.85%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	92.44%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.21%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.99%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.58%	94.45%
CHEMBL2535	P11166	Glucose transporter	88.82%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.46%	85.14%
CHEMBL2581	P07339	Cathepsin D	87.72%	98.95%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.67%	96.77%
CHEMBL3401	O75469	Pregnane X receptor	83.91%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.71%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.75%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.56%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.26%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.04%	96.00%

Plants that contains it

• Baeckea frutescens

Cross-Links

• PubChem: 10879462
• LOTUS: LTS0160231
• wikiData: Q105297955