Pestalotioquinol A

Details

• Internal ID: e23b03a2-8d15-4839-9cd9-7f195ae7a6e8
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: 2-[(10S)-10,11-dihydroxy-7,11-dimethyl-3-methylidenedodec-6-en-1-ynyl]benzene-1,4-diol
• InChI: InChI=1S/C21H28O4/c1-15(8-10-17-14-18(22)11-12-19(17)23)6-5-7-16(2)9-13-20(24)21(3,4)25/h7,11-12,14,20,22-25H,1,5-6,9,13H2,2-4H3/t20-/m0/s1
• InChI Key: UVWZKTRXHDNBIV-FQEVSTJZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₈O₄
• Molecular Weight: 344.40 g/mol
• Exact Mass: 344.19875937 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 3.64
• H-Bond Acceptor: 4
• H-Bond Donor: 4
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9823	98.23%
Caco-2	-	0.7843	78.43%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7982	79.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8757	87.57%
OATP1B3 inhibitior	+	0.9250	92.50%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4601	46.01%
P-glycoprotein inhibitior	-	0.7225	72.25%
P-glycoprotein substrate	-	0.6112	61.12%
CYP3A4 substrate	+	0.5617	56.17%
CYP2C9 substrate	-	0.7936	79.36%
CYP2D6 substrate	-	0.7510	75.10%
CYP3A4 inhibition	+	0.7038	70.38%
CYP2C9 inhibition	-	0.6740	67.40%
CYP2C19 inhibition	+	0.5762	57.62%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.5998	59.98%
CYP2C8 inhibition	+	0.4494	44.94%
CYP inhibitory promiscuity	-	0.7607	76.07%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7200	72.00%
Carcinogenicity (trinary)	Non-required	0.7096	70.96%
Eye corrosion	-	0.9850	98.50%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.6381	63.81%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6816	68.16%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5426	54.26%
skin sensitisation	+	0.4932	49.32%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.6792	67.92%
Acute Oral Toxicity (c)	III	0.6657	66.57%
Estrogen receptor binding	-	0.5698	56.98%
Androgen receptor binding	+	0.7066	70.66%
Thyroid receptor binding	+	0.7710	77.10%
Glucocorticoid receptor binding	+	0.6503	65.03%
Aromatase binding	+	0.6359	63.59%
PPAR gamma	+	0.7876	78.76%
Honey bee toxicity	-	0.7671	76.71%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.87%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.71%	94.73%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	93.61%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.96%	99.17%
CHEMBL2996	Q05655	Protein kinase C delta	91.63%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.86%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	87.73%	98.35%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.15%	93.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.86%	94.62%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.59%	92.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.35%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.06%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.93%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720718
• LOTUS: LTS0162360
• wikiData: Q105280164