Mallophenone

Details

• Internal ID: 9cb440bc-5561-4101-a16a-8d43b9bda7b8
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-(2,6-dihydroxy-4-methoxy-3,5-dimethylphenyl)ethanone
• SMILES (Canonical): CC1=C(C(=C(C(=C1OC)C)O)C(=O)C)O
• SMILES (Isomeric): CC1=C(C(=C(C(=C1OC)C)O)C(=O)C)O
• InChI: InChI=1S/C11H14O4/c1-5-9(13)8(7(3)12)10(14)6(2)11(5)15-4/h13-14H,1-4H3
• InChI Key: LJDGXQYSZHLKQZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₄O₄
• Molecular Weight: 210.23 g/mol
• Exact Mass: 210.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9707	97.07%
Caco-2	-	0.5136	51.36%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8610	86.10%
OATP2B1 inhibitior	-	0.8565	85.65%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9441	94.41%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9391	93.91%
P-glycoprotein inhibitior	-	0.8863	88.63%
P-glycoprotein substrate	-	0.9711	97.11%
CYP3A4 substrate	-	0.6060	60.60%
CYP2C9 substrate	-	0.8016	80.16%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.6070	60.70%
CYP2C9 inhibition	-	0.8708	87.08%
CYP2C19 inhibition	-	0.5700	57.00%
CYP2D6 inhibition	-	0.9035	90.35%
CYP1A2 inhibition	+	0.5170	51.70%
CYP2C8 inhibition	-	0.9387	93.87%
CYP inhibitory promiscuity	-	0.5974	59.74%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7356	73.56%
Carcinogenicity (trinary)	Non-required	0.7630	76.30%
Eye corrosion	+	0.4500	45.00%
Eye irritation	+	0.9455	94.55%
Skin irritation	-	0.5140	51.40%
Skin corrosion	-	0.9152	91.52%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7029	70.29%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6034	60.34%
skin sensitisation	-	0.7503	75.03%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	-	0.6496	64.96%
Acute Oral Toxicity (c)	III	0.6450	64.50%
Estrogen receptor binding	-	0.6150	61.50%
Androgen receptor binding	-	0.8011	80.11%
Thyroid receptor binding	-	0.6495	64.95%
Glucocorticoid receptor binding	-	0.6580	65.80%
Aromatase binding	-	0.6776	67.76%
PPAR gamma	-	0.6080	60.80%
Honey bee toxicity	-	0.9616	96.16%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7455	74.55%
Fish aquatic toxicity	+	0.8633	86.33%

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	90.56%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.42%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.22%	97.21%

Plants that contains it

• Aframomum limbatum
• Andrographis paniculata
• Aristolochia zollingeriana
• Balanophora involucrata
• Bartramia pomiformis
• Beilschmiedia anacardioides
• Cedrus libani
• Cephalaria kotschyi
• Cerinthe minor
• Craspidospermum verticillatum
• Dioscorea japonica
• Ehretia dicksonii
• Hypericum ascyron
• Ixeris stolonifera
• Jacobaea renardii
• Khaya ivorensis
• Khaya senegalensis
• Larix gmelinii var. gmelinii
• Lotus japonicus
• Lupinus verbasciformis
• Mallotus japonicus
• Melaleuca rhaphiophylla
• Senna siamea
• Sextonia rubra
• Triaenophora rupestris
• Virola multinervia

Cross-Links

• PubChem: 14602301
• NPASS: NPC27871
• LOTUS: LTS0042309
• wikiData: Q105152509