2,4-Dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)benzaldehyde

Details

• Internal ID: 8a8fe29c-c3e1-4458-9e5e-7338ddc7b61c
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)benzaldehyde
• InChI: InChI=1S/C13H16O4/c1-8(2)4-5-9-11(15)6-12(17-3)10(7-14)13(9)16/h4,6-7,15-16H,5H2,1-3H3
• InChI Key: PKROQYBIPGTTND-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₄
• Molecular Weight: 236.26 g/mol
• Exact Mass: 236.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.43
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	+	0.7150	71.50%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7724	77.24%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8072	80.72%
OATP1B3 inhibitior	+	0.9381	93.81%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8126	81.26%
P-glycoprotein inhibitior	-	0.9054	90.54%
P-glycoprotein substrate	-	0.8861	88.61%
CYP3A4 substrate	-	0.5554	55.54%
CYP2C9 substrate	-	0.5955	59.55%
CYP2D6 substrate	-	0.7817	78.17%
CYP3A4 inhibition	-	0.6027	60.27%
CYP2C9 inhibition	+	0.7871	78.71%
CYP2C19 inhibition	+	0.8870	88.70%
CYP2D6 inhibition	-	0.7511	75.11%
CYP1A2 inhibition	+	0.8242	82.42%
CYP2C8 inhibition	-	0.7464	74.64%
CYP inhibitory promiscuity	+	0.7837	78.37%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7859	78.59%
Carcinogenicity (trinary)	Non-required	0.7668	76.68%
Eye corrosion	-	0.9513	95.13%
Eye irritation	+	0.9097	90.97%
Skin irritation	-	0.6791	67.91%
Skin corrosion	-	0.9403	94.03%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5169	51.69%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	+	0.4925	49.25%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.6462	64.62%
Acute Oral Toxicity (c)	III	0.6281	62.81%
Estrogen receptor binding	+	0.9362	93.62%
Androgen receptor binding	-	0.5200	52.00%
Thyroid receptor binding	+	0.5203	52.03%
Glucocorticoid receptor binding	+	0.7101	71.01%
Aromatase binding	+	0.7053	70.53%
PPAR gamma	+	0.7629	76.29%
Honey bee toxicity	-	0.8707	87.07%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9873	98.73%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.20%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.55%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.09%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.08%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	88.37%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.50%	86.33%
CHEMBL3194	P02766	Transthyretin	84.71%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.85%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.56%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.29%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.24%	94.45%

Plants that contains it

• Vernonia angustifolia

Cross-Links

• PubChem: 85998623
• LOTUS: LTS0057547
• wikiData: Q105210584