Heteropeucenin dimethyl ether

Details

• Internal ID: ccc93b44-2fd9-4380-abbf-fe252dffc322
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dimethoxy-2-methyl-8-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(C=C(C(=C2O1)CC=C(C)C)OC)OC
• SMILES (Isomeric): CC1=CC(=O)C2=C(C=C(C(=C2O1)CC=C(C)C)OC)OC
• InChI: InChI=1S/C17H20O4/c1-10(2)6-7-12-14(19-4)9-15(20-5)16-13(18)8-11(3)21-17(12)16/h6,8-9H,7H2,1-5H3
• InChI Key: CJUUAEBZDLSDHV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₀O₄
• Molecular Weight: 288.34 g/mol
• Exact Mass: 288.13615911 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.63
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9958	99.58%
Caco-2	+	0.8858	88.58%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6751	67.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9312	93.12%
OATP1B3 inhibitior	+	0.9718	97.18%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5264	52.64%
P-glycoprotein inhibitior	-	0.4574	45.74%
P-glycoprotein substrate	-	0.8626	86.26%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.8101	81.01%
CYP2D6 substrate	-	0.7969	79.69%
CYP3A4 inhibition	-	0.6253	62.53%
CYP2C9 inhibition	+	0.7021	70.21%
CYP2C19 inhibition	+	0.9372	93.72%
CYP2D6 inhibition	-	0.6963	69.63%
CYP1A2 inhibition	+	0.9555	95.55%
CYP2C8 inhibition	-	0.7854	78.54%
CYP inhibitory promiscuity	+	0.9425	94.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9713	97.13%
Carcinogenicity (trinary)	Non-required	0.6934	69.34%
Eye corrosion	-	0.9838	98.38%
Eye irritation	+	0.7726	77.26%
Skin irritation	-	0.7837	78.37%
Skin corrosion	-	0.9765	97.65%
Ames mutagenesis	+	0.5436	54.36%
Human Ether-a-go-go-Related Gene inhibition	+	0.7148	71.48%
Micronuclear	-	0.5800	58.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.7817	78.17%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.6315	63.15%
Acute Oral Toxicity (c)	III	0.7391	73.91%
Estrogen receptor binding	+	0.6667	66.67%
Androgen receptor binding	+	0.6585	65.85%
Thyroid receptor binding	+	0.5733	57.33%
Glucocorticoid receptor binding	-	0.4670	46.70%
Aromatase binding	+	0.7824	78.24%
PPAR gamma	+	0.7210	72.10%
Honey bee toxicity	-	0.7773	77.73%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9923	99.23%

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	95.73%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.90%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.18%	86.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	90.64%	89.34%
CHEMBL2581	P07339	Cathepsin D	90.59%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.01%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.98%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.78%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.82%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.21%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.77%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.00%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.86%	89.00%

Plants that contains it

• Harrisonia perforata

Cross-Links

• PubChem: 15280399
• LOTUS: LTS0109478
• wikiData: Q104961719