Pestalol D

Details

• Internal ID: da9063f9-6290-4790-917c-8fe0fa8457ae
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 2-hydroxy-6-(6-hydroxyhept-1-enyl)benzaldehyde
• InChI: InChI=1S/C14H18O3/c1-11(16)6-3-2-4-7-12-8-5-9-14(17)13(12)10-15/h4-5,7-11,16-17H,2-3,6H2,1H3
• InChI Key: IXCJIFVAQRHSSH-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₃
• Molecular Weight: 234.29 g/mol
• Exact Mass: 234.125594432 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9964	99.64%
Caco-2	+	0.8478	84.78%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8710	87.10%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8639	86.39%
OATP1B3 inhibitior	+	0.9684	96.84%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9090	90.90%
P-glycoprotein inhibitior	-	0.9669	96.69%
P-glycoprotein substrate	-	0.7025	70.25%
CYP3A4 substrate	-	0.5252	52.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.6116	61.16%
CYP2C9 inhibition	-	0.7666	76.66%
CYP2C19 inhibition	-	0.6680	66.80%
CYP2D6 inhibition	-	0.8707	87.07%
CYP1A2 inhibition	+	0.6187	61.87%
CYP2C8 inhibition	-	0.9380	93.80%
CYP inhibitory promiscuity	-	0.6785	67.85%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7539	75.39%
Carcinogenicity (trinary)	Non-required	0.6377	63.77%
Eye corrosion	-	0.9468	94.68%
Eye irritation	+	0.6758	67.58%
Skin irritation	+	0.7025	70.25%
Skin corrosion	-	0.6535	65.35%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6646	66.46%
Micronuclear	-	0.8600	86.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	+	0.7107	71.07%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.6662	66.62%
Acute Oral Toxicity (c)	III	0.6681	66.81%
Estrogen receptor binding	-	0.5751	57.51%
Androgen receptor binding	-	0.5880	58.80%
Thyroid receptor binding	+	0.6435	64.35%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5854	58.54%
PPAR gamma	+	0.9050	90.50%
Honey bee toxicity	-	0.9609	96.09%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
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	98.26%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.54%	95.56%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	96.52%	98.11%
CHEMBL3401	O75469	Pregnane X receptor	94.49%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.89%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.39%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.33%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.51%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.65%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.89%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.87%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.35%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583224
• LOTUS: LTS0059578
• wikiData: Q75057323