Pedicellatin

Details

• Internal ID: 3332b86b-5163-4bee-8515-bfa0110760ec
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones
• IUPAC Name: 4-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydropyran-6-one
• InChI: InChI=1S/C11H10O4/c12-8-3-1-7(2-4-8)10-5-9(13)6-11(14)15-10/h1-4,6,10,12-13H,5H2
• InChI Key: ZYKCJKCJUYTNHP-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₄
• Molecular Weight: 206.19 g/mol
• Exact Mass: 206.05790880 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 1.82
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• Pedicellatin
• 4-Hydroxy-5,6-dihydro-6-(4-hydroxyphenyl)-2-pyrone
• DTXSID601008916
• 4-hydroxy-5,6-dihydro--6(4-hydroxyphenyl)2-pyrone
• 2H-Pyran-2-one, 5,6-dihydro-4-hydroxy-6-(4-hydroxyphenyl)-
• 6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-4H-pyran-4-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9838	98.38%
Caco-2	-	0.5342	53.42%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7860	78.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8392	83.92%
OATP1B3 inhibitior	+	0.9491	94.91%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9448	94.48%
P-glycoprotein inhibitior	-	0.9832	98.32%
P-glycoprotein substrate	-	0.9506	95.06%
CYP3A4 substrate	-	0.5924	59.24%
CYP2C9 substrate	-	0.7931	79.31%
CYP2D6 substrate	-	0.8739	87.39%
CYP3A4 inhibition	-	0.6384	63.84%
CYP2C9 inhibition	-	0.8048	80.48%
CYP2C19 inhibition	-	0.7674	76.74%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.9088	90.88%
CYP2C8 inhibition	-	0.8637	86.37%
CYP inhibitory promiscuity	-	0.5536	55.36%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8358	83.58%
Carcinogenicity (trinary)	Non-required	0.4408	44.08%
Eye corrosion	-	0.9694	96.94%
Eye irritation	+	0.9662	96.62%
Skin irritation	-	0.5161	51.61%
Skin corrosion	-	0.9515	95.15%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7610	76.10%
Micronuclear	+	0.6959	69.59%
Hepatotoxicity	-	0.5041	50.41%
skin sensitisation	-	0.7046	70.46%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	+	0.6597	65.97%
Acute Oral Toxicity (c)	III	0.4994	49.94%
Estrogen receptor binding	-	0.6435	64.35%
Androgen receptor binding	+	0.5647	56.47%
Thyroid receptor binding	-	0.5577	55.77%
Glucocorticoid receptor binding	-	0.6312	63.12%
Aromatase binding	-	0.5872	58.72%
PPAR gamma	+	0.6286	62.86%
Honey bee toxicity	-	0.9240	92.40%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.5600	56.00%
Fish aquatic toxicity	+	0.8303	83.03%

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	95.61%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.74%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.45%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.48%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.25%	91.49%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	82.34%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.32%	85.00%

Plants that contains it

• Gentiana pedicellata

Cross-Links

• PubChem: 54712716
• LOTUS: LTS0248297
• wikiData: Q105386219