2,4,6-Trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde

Details

• Internal ID: 01998a5e-3408-46e5-914c-321c150c9639
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2,4,6-trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde
• SMILES (Canonical): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C=O)O
• SMILES (Isomeric): CC(C)CC(=O)C1=C(C(=C(C(=C1O)C=O)O)C=O)O
• InChI: InChI=1S/C13H14O6/c1-6(2)3-9(16)10-12(18)7(4-14)11(17)8(5-15)13(10)19/h4-6,17-19H,3H2,1-2H3
• InChI Key: LGXKQDDWMRYQJK-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₄O₆
• Molecular Weight: 266.25 g/mol
• Exact Mass: 266.07903816 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 1.66
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

• 2,4,6-trihydroxy-5-(3-methylbutanoyl)benzene-1,3-dicarbaldehyde
• CHEMBL427087
• LGXKQDDWMRYQJK-UHFFFAOYSA-N

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9202	92.02%
Caco-2	+	0.6546	65.46%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8835	88.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.6944	69.44%
OATP1B3 inhibitior	+	0.9655	96.55%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.8943	89.43%
P-glycoprotein inhibitior	-	0.9407	94.07%
P-glycoprotein substrate	-	0.9083	90.83%
CYP3A4 substrate	-	0.6559	65.59%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	+	0.6277	62.77%
CYP2C9 inhibition	+	0.5927	59.27%
CYP2C19 inhibition	+	0.5249	52.49%
CYP2D6 inhibition	-	0.6069	60.69%
CYP1A2 inhibition	+	0.6457	64.57%
CYP2C8 inhibition	-	0.9686	96.86%
CYP inhibitory promiscuity	-	0.7529	75.29%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	-	0.7220	72.20%
Carcinogenicity (trinary)	Non-required	0.7808	78.08%
Eye corrosion	-	0.8638	86.38%
Eye irritation	+	0.9495	94.95%
Skin irritation	-	0.6698	66.98%
Skin corrosion	-	0.6432	64.32%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6290	62.90%
Micronuclear	-	0.6341	63.41%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	+	0.5996	59.96%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5576	55.76%
Acute Oral Toxicity (c)	III	0.6263	62.63%
Estrogen receptor binding	+	0.7204	72.04%
Androgen receptor binding	-	0.5254	52.54%
Thyroid receptor binding	-	0.5781	57.81%
Glucocorticoid receptor binding	+	0.7839	78.39%
Aromatase binding	-	0.6155	61.55%
PPAR gamma	+	0.5465	54.65%
Honey bee toxicity	-	0.9670	96.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.9638	96.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.87%	98.95%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	92.22%	98.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.99%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.29%	94.73%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.44%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.42%	96.00%

Plants that contains it

• Eucalyptus apodophylla
• Eucalyptus globulus
• Eucalyptus jensenii

Cross-Links

• PubChem: 11594161
• LOTUS: LTS0015442
• wikiData: Q104375227