Pyricuol

Details

• Internal ID: 88d77803-5dec-4dab-a798-620c155948f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Benzaldehydes > Hydroxybenzaldehydes
• IUPAC Name: 2-hydroxy-6-[(1E,4E)-3-(hydroxymethyl)hexa-1,4-dienyl]benzaldehyde
• InChI: InChI=1S/C14H16O3/c1-2-4-11(9-15)7-8-12-5-3-6-14(17)13(12)10-16/h2-8,10-11,15,17H,9H2,1H3/b4-2+,8-7+
• InChI Key: SJPNUSKWVFQENW-XOPXCKKHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₃
• Molecular Weight: 232.27 g/mol
• Exact Mass: 232.109944368 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.40
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.8326	83.26%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9069	90.69%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8402	84.02%
OATP1B3 inhibitior	+	0.9730	97.30%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7110	71.10%
P-glycoprotein inhibitior	-	0.9716	97.16%
P-glycoprotein substrate	-	0.7831	78.31%
CYP3A4 substrate	-	0.5730	57.30%
CYP2C9 substrate	-	0.5966	59.66%
CYP2D6 substrate	-	0.8420	84.20%
CYP3A4 inhibition	-	0.7423	74.23%
CYP2C9 inhibition	-	0.8416	84.16%
CYP2C19 inhibition	-	0.5747	57.47%
CYP2D6 inhibition	-	0.9448	94.48%
CYP1A2 inhibition	+	0.6463	64.63%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	+	0.5438	54.38%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.6874	68.74%
Carcinogenicity (trinary)	Non-required	0.7269	72.69%
Eye corrosion	-	0.8221	82.21%
Eye irritation	-	0.6362	63.62%
Skin irritation	+	0.6425	64.25%
Skin corrosion	-	0.8701	87.01%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7038	70.38%
Micronuclear	-	0.6141	61.41%
Hepatotoxicity	-	0.6321	63.21%
skin sensitisation	+	0.9023	90.23%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	+	0.4944	49.44%
Acute Oral Toxicity (c)	III	0.7177	71.77%
Estrogen receptor binding	+	0.6679	66.79%
Androgen receptor binding	-	0.5888	58.88%
Thyroid receptor binding	+	0.5173	51.73%
Glucocorticoid receptor binding	-	0.6967	69.67%
Aromatase binding	+	0.6293	62.93%
PPAR gamma	+	0.7308	73.08%
Honey bee toxicity	-	0.9350	93.50%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.9094	90.94%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.37%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.12%	98.11%
CHEMBL2581	P07339	Cathepsin D	95.60%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.03%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.76%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.45%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL3492	P49721	Proteasome Macropain subunit	82.37%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11253259
• LOTUS: LTS0195681
• wikiData: Q77374699