2-[1-[(2-Hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal

Details

• Internal ID: f0d9876c-cb5e-4a19-84fb-ce6cc419156b
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Phenylpropanes
• IUPAC Name: 2-[1-[(2-hydroxy-6-propylphenyl)methoxy]-2-oxopropyl]octa-2,4,6-trienal
• InChI: InChI=1S/C21H26O4/c1-4-6-7-8-11-18(14-22)21(16(3)23)25-15-19-17(10-5-2)12-9-13-20(19)24/h4,6-9,11-14,21,24H,5,10,15H2,1-3H3
• InChI Key: PKFDPDJJEWMKLV-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₆O₄
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.18310931 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 4.08
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.5549	55.49%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.9394	93.94%
OATP2B1 inhibitior	-	0.8617	86.17%
OATP1B1 inhibitior	+	0.8386	83.86%
OATP1B3 inhibitior	+	0.9311	93.11%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.6564	65.64%
BSEP inhibitior	+	0.8829	88.29%
P-glycoprotein inhibitior	-	0.4371	43.71%
P-glycoprotein substrate	-	0.5808	58.08%
CYP3A4 substrate	+	0.5754	57.54%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.8399	83.99%
CYP3A4 inhibition	-	0.5386	53.86%
CYP2C9 inhibition	-	0.5359	53.59%
CYP2C19 inhibition	+	0.6016	60.16%
CYP2D6 inhibition	-	0.7761	77.61%
CYP1A2 inhibition	+	0.8027	80.27%
CYP2C8 inhibition	+	0.5371	53.71%
CYP inhibitory promiscuity	-	0.6076	60.76%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8266	82.66%
Carcinogenicity (trinary)	Non-required	0.6292	62.92%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.9289	92.89%
Skin irritation	-	0.7884	78.84%
Skin corrosion	-	0.9669	96.69%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8623	86.23%
Micronuclear	-	0.8526	85.26%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.6368	63.68%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5503	55.03%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.5452	54.52%
Acute Oral Toxicity (c)	III	0.6873	68.73%
Estrogen receptor binding	+	0.7083	70.83%
Androgen receptor binding	+	0.5469	54.69%
Thyroid receptor binding	+	0.6504	65.04%
Glucocorticoid receptor binding	-	0.5073	50.73%
Aromatase binding	-	0.6560	65.60%
PPAR gamma	+	0.5860	58.60%
Honey bee toxicity	-	0.8328	83.28%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.60%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.15%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.58%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.03%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.45%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.95%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.66%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.11%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	81.25%	93.56%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.22%	97.53%
CHEMBL2535	P11166	Glucose transporter	80.28%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162842739
• LOTUS: LTS0178107
• wikiData: Q104194931