Pestalol B

Details

• Internal ID: 2d697562-2d17-44c0-8552-452678d240be
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-hydroxy-2-(6-hydroxyhept-1-enyl)-3-(3-methylbut-2-enyl)benzaldehyde
• SMILES (Canonical): CC(CCCC=CC1=C(C=CC(=C1C=O)O)CC=C(C)C)O
• SMILES (Isomeric): CC(CCCC=CC1=C(C=CC(=C1C=O)O)CC=C(C)C)O
• InChI: InChI=1S/C19H26O3/c1-14(2)9-10-16-11-12-19(22)18(13-20)17(16)8-6-4-5-7-15(3)21/h6,8-9,11-13,15,21-22H,4-5,7,10H2,1-3H3
• InChI Key: VNPZQZKWSOMLFI-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₆O₃
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.18819469 g/mol
• Topological Polar Surface Area (TPSA): 57.50 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.28
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8167	81.67%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8118	81.18%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8830	88.30%
OATP1B3 inhibitior	+	0.9594	95.94%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7304	73.04%
P-glycoprotein inhibitior	-	0.7818	78.18%
P-glycoprotein substrate	-	0.6425	64.25%
CYP3A4 substrate	+	0.5091	50.91%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7995	79.95%
CYP3A4 inhibition	-	0.5099	50.99%
CYP2C9 inhibition	+	0.5438	54.38%
CYP2C19 inhibition	+	0.5872	58.72%
CYP2D6 inhibition	-	0.7789	77.89%
CYP1A2 inhibition	+	0.7686	76.86%
CYP2C8 inhibition	-	0.9107	91.07%
CYP inhibitory promiscuity	+	0.5346	53.46%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.7639	76.39%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.8553	85.53%
Skin irritation	-	0.5804	58.04%
Skin corrosion	-	0.8696	86.96%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7203	72.03%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	+	0.6860	68.60%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5166	51.66%
Acute Oral Toxicity (c)	III	0.6475	64.75%
Estrogen receptor binding	+	0.8242	82.42%
Androgen receptor binding	-	0.4940	49.40%
Thyroid receptor binding	+	0.7258	72.58%
Glucocorticoid receptor binding	+	0.6832	68.32%
Aromatase binding	+	0.5907	59.07%
PPAR gamma	+	0.9493	94.93%
Honey bee toxicity	-	0.9033	90.33%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.8000	80.00%
Fish aquatic toxicity	+	0.9845	98.45%

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	97.90%	98.11%
CHEMBL2581	P07339	Cathepsin D	97.46%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.11%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.88%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	92.16%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.61%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.29%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.29%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.06%	99.15%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.92%	91.38%

Plants that contains it

• Murraya paniculata

Cross-Links

• PubChem: 139585461
• LOTUS: LTS0259242
• wikiData: Q104911730