Agglomerone

Details

• Internal ID: 3a8e1582-1b6c-4b53-b4e8-75712ae23005
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzoquinones > M-benzoquinones
• IUPAC Name: 5-methoxy-6,6-dimethyl-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
• SMILES (Canonical): CC(C)C(=O)C1C(=O)C=C(C(C1=O)(C)C)OC
• SMILES (Isomeric): CC(C)C(=O)C1C(=O)C=C(C(C1=O)(C)C)OC
• InChI: InChI=1S/C13H18O4/c1-7(2)11(15)10-8(14)6-9(17-5)13(3,4)12(10)16/h6-7,10H,1-5H3
• InChI Key: NQBCCNHGJDEUDS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

• SCHEMBL1573382
• NQBCCNHGJDEUDS-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9907	99.07%
Caco-2	+	0.6254	62.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8577	85.77%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8682	86.82%
OATP1B3 inhibitior	+	0.9710	97.10%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9190	91.90%
P-glycoprotein inhibitior	-	0.9044	90.44%
P-glycoprotein substrate	-	0.8885	88.85%
CYP3A4 substrate	-	0.5103	51.03%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8627	86.27%
CYP3A4 inhibition	-	0.7609	76.09%
CYP2C9 inhibition	-	0.9228	92.28%
CYP2C19 inhibition	-	0.7947	79.47%
CYP2D6 inhibition	-	0.9480	94.80%
CYP1A2 inhibition	-	0.8312	83.12%
CYP2C8 inhibition	-	0.9767	97.67%
CYP inhibitory promiscuity	-	0.7789	77.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6527	65.27%
Carcinogenicity (trinary)	Non-required	0.5722	57.22%
Eye corrosion	-	0.7839	78.39%
Eye irritation	+	0.5667	56.67%
Skin irritation	-	0.6949	69.49%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7016	70.16%
Micronuclear	-	0.6000	60.00%
Hepatotoxicity	+	0.5566	55.66%
skin sensitisation	+	0.4789	47.89%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8750	87.50%
Nephrotoxicity	+	0.7587	75.87%
Acute Oral Toxicity (c)	III	0.4658	46.58%
Estrogen receptor binding	+	0.5337	53.37%
Androgen receptor binding	+	0.5996	59.96%
Thyroid receptor binding	-	0.5751	57.51%
Glucocorticoid receptor binding	-	0.6619	66.19%
Aromatase binding	-	0.5618	56.18%
PPAR gamma	+	0.6544	65.44%
Honey bee toxicity	-	0.8760	87.60%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9259	92.59%

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	98.01%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.11%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.13%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.14%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.41%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.71%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	81.56%	91.19%
CHEMBL1937	Q92769	Histone deacetylase 2	80.67%	94.75%

Plants that contains it

• Baeckea frutescens

Cross-Links

• PubChem: 15800948
• LOTUS: LTS0119398
• wikiData: Q104254125