8-Methyleugenitin

Details

• Internal ID: ba84ee8f-af68-4980-b4d2-32c1fe65b615
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5-hydroxy-7-methoxy-2,6,8-trimethylchromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C(=C(C(=C2O)C)OC)C
• InChI: InChI=1S/C13H14O4/c1-6-5-9(14)10-11(15)7(2)12(16-4)8(3)13(10)17-6/h5,15H,1-4H3
• InChI Key: IMLZUQFBLSFYFB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₄
• Molecular Weight: 234.25 g/mol
• Exact Mass: 234.08920892 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 5-Hydroxy-7-methoxy-2,6,8-trimethyl-4H-chromen-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9846	98.46%
Caco-2	+	0.6571	65.71%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7237	72.37%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8892	88.92%
OATP1B3 inhibitior	+	0.9931	99.31%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8575	85.75%
P-glycoprotein inhibitior	-	0.8215	82.15%
P-glycoprotein substrate	-	0.9394	93.94%
CYP3A4 substrate	-	0.5496	54.96%
CYP2C9 substrate	-	0.6360	63.60%
CYP2D6 substrate	-	0.8410	84.10%
CYP3A4 inhibition	-	0.6586	65.86%
CYP2C9 inhibition	-	0.9427	94.27%
CYP2C19 inhibition	-	0.5570	55.70%
CYP2D6 inhibition	-	0.8684	86.84%
CYP1A2 inhibition	+	0.9717	97.17%
CYP2C8 inhibition	-	0.8009	80.09%
CYP inhibitory promiscuity	+	0.5065	50.65%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6188	61.88%
Eye corrosion	-	0.9710	97.10%
Eye irritation	+	0.8792	87.92%
Skin irritation	-	0.7051	70.51%
Skin corrosion	-	0.9897	98.97%
Ames mutagenesis	+	0.6036	60.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.6999	69.99%
Micronuclear	+	0.8259	82.59%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9571	95.71%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	-	0.5125	51.25%
Nephrotoxicity	-	0.7381	73.81%
Acute Oral Toxicity (c)	II	0.5409	54.09%
Estrogen receptor binding	+	0.5606	56.06%
Androgen receptor binding	+	0.5317	53.17%
Thyroid receptor binding	-	0.5788	57.88%
Glucocorticoid receptor binding	-	0.5567	55.67%
Aromatase binding	+	0.6134	61.34%
PPAR gamma	+	0.5943	59.43%
Honey bee toxicity	-	0.9157	91.57%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8938	89.38%

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	97.80%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.05%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.56%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.80%	94.73%
CHEMBL2581	P07339	Cathepsin D	87.19%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.28%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.71%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%

Plants that contains it

• Backhousia angustifolia

Cross-Links

• PubChem: 12306808
• LOTUS: LTS0100570
• wikiData: Q105115767