Pestaloficiol K

Details

• Internal ID: dd7191fa-4cb0-477d-8302-09591c982325
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: [6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl] acetate
• InChI: InChI=1S/C18H22O4/c1-11(2)6-7-13-8-14(20)9-15-16(21-12(3)19)10-18(4,5)22-17(13)15/h6,8-10,20H,7H2,1-5H3
• InChI Key: ZTTPZQOJHOFBGM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₂O₄
• Molecular Weight: 302.40 g/mol
• Exact Mass: 302.15180918 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 3.90
• Atomic LogP (AlogP): 3.98
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL1081525
• [6-hydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-4-yl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9887	98.87%
Caco-2	+	0.8156	81.56%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7350	73.50%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8774	87.74%
OATP1B3 inhibitior	+	0.9025	90.25%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.5829	58.29%
P-glycoprotein inhibitior	-	0.7822	78.22%
P-glycoprotein substrate	-	0.8282	82.82%
CYP3A4 substrate	+	0.5530	55.30%
CYP2C9 substrate	-	0.6194	61.94%
CYP2D6 substrate	-	0.7909	79.09%
CYP3A4 inhibition	-	0.8372	83.72%
CYP2C9 inhibition	+	0.6330	63.30%
CYP2C19 inhibition	+	0.8343	83.43%
CYP2D6 inhibition	-	0.7290	72.90%
CYP1A2 inhibition	+	0.6281	62.81%
CYP2C8 inhibition	+	0.5270	52.70%
CYP inhibitory promiscuity	+	0.7785	77.85%
UGT catelyzed	-	0.5638	56.38%
Carcinogenicity (binary)	-	0.9513	95.13%
Carcinogenicity (trinary)	Non-required	0.6448	64.48%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.9059	90.59%
Skin irritation	-	0.6610	66.10%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7337	73.37%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5303	53.03%
skin sensitisation	-	0.6798	67.98%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.9034	90.34%
Acute Oral Toxicity (c)	III	0.6383	63.83%
Estrogen receptor binding	+	0.8551	85.51%
Androgen receptor binding	+	0.6497	64.97%
Thyroid receptor binding	+	0.5561	55.61%
Glucocorticoid receptor binding	+	0.6836	68.36%
Aromatase binding	+	0.7679	76.79%
PPAR gamma	+	0.7267	72.67%
Honey bee toxicity	-	0.6029	60.29%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5155	51.55%
Fish aquatic toxicity	+	0.9896	98.96%

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	99.30%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.87%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.72%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.17%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.91%	94.73%
CHEMBL3922	P50579	Methionine aminopeptidase 2	88.72%	97.28%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.17%	96.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.21%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.10%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.24%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 44254167
• LOTUS: LTS0110629
• wikiData: Q75065563