Apodophyllone

Details

• Internal ID: a6a24dac-df8f-4727-b537-8019e157244c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)propan-1-one
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)OC)C)OC
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)C(=O)C(C)C)OC)C)OC
• InChI: InChI=1S/C15H22O4/c1-8(2)12(16)11-14(18-6)9(3)13(17-5)10(4)15(11)19-7/h8H,1-7H3
• InChI Key: XLMIFOSFHOIPHQ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₂O₄
• Molecular Weight: 266.33 g/mol
• Exact Mass: 266.15180918 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 3.30
• Atomic LogP (AlogP): 3.17
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

• SCHEMBL11423961
• XLMIFOSFHOIPHQ-UHFFFAOYSA-N
• Q67879691
• 2-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)-1-propanone

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9963	99.63%
Caco-2	+	0.6491	64.91%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.9012	90.12%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	+	0.9220	92.20%
OATP1B3 inhibitior	+	0.9847	98.47%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8498	84.98%
P-glycoprotein inhibitior	-	0.8634	86.34%
P-glycoprotein substrate	-	0.9779	97.79%
CYP3A4 substrate	-	0.6670	66.70%
CYP2C9 substrate	-	0.7979	79.79%
CYP2D6 substrate	-	0.7640	76.40%
CYP3A4 inhibition	-	0.7951	79.51%
CYP2C9 inhibition	-	0.9360	93.60%
CYP2C19 inhibition	-	0.5083	50.83%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	+	0.8306	83.06%
CYP2C8 inhibition	-	0.9820	98.20%
CYP inhibitory promiscuity	-	0.5673	56.73%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6878	68.78%
Carcinogenicity (trinary)	Non-required	0.6653	66.53%
Eye corrosion	+	0.6606	66.06%
Eye irritation	+	0.8811	88.11%
Skin irritation	-	0.7086	70.86%
Skin corrosion	-	0.9795	97.95%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6827	68.27%
Micronuclear	-	0.6226	62.26%
Hepatotoxicity	+	0.5659	56.59%
skin sensitisation	-	0.8803	88.03%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	-	0.6596	65.96%
Acute Oral Toxicity (c)	III	0.6746	67.46%
Estrogen receptor binding	-	0.5334	53.34%
Androgen receptor binding	-	0.7318	73.18%
Thyroid receptor binding	-	0.5378	53.78%
Glucocorticoid receptor binding	-	0.5187	51.87%
Aromatase binding	-	0.7425	74.25%
PPAR gamma	+	0.5503	55.03%
Honey bee toxicity	-	0.9397	93.97%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	+	0.9423	94.23%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.62%	95.56%
CHEMBL2581	P07339	Cathepsin D	83.80%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	83.72%	83.82%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.88%	96.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.36%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%

Plants that contains it

• Eucalyptus apodophylla

Cross-Links

• PubChem: 85768975
• LOTUS: LTS0227502
• wikiData: Q67879691