Peyronetide D

Details

• Internal ID: d33dd35b-83f1-4678-975f-e0bc2e8cbbde
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[7-hydroxy-2-[(E,4S)-4-methylhex-2-en-2-yl]-4-oxochromen-5-yl]acetic acid
• InChI: InChI=1S/C18H20O5/c1-4-10(2)5-11(3)15-9-14(20)18-12(7-17(21)22)6-13(19)8-16(18)23-15/h5-6,8-10,19H,4,7H2,1-3H3,(H,21,22)/b11-5+/t10-/m0/s1
• InChI Key: CDHLYOFSVJGREB-XXNJBDPSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₅
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.13107373 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 3.58
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9666	96.66%
Caco-2	+	0.7256	72.56%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5733	57.33%
OATP2B1 inhibitior	-	0.7163	71.63%
OATP1B1 inhibitior	+	0.7866	78.66%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.4523	45.23%
P-glycoprotein inhibitior	-	0.7332	73.32%
P-glycoprotein substrate	-	0.8016	80.16%
CYP3A4 substrate	-	0.5576	55.76%
CYP2C9 substrate	+	0.6356	63.56%
CYP2D6 substrate	-	0.8909	89.09%
CYP3A4 inhibition	+	0.5463	54.63%
CYP2C9 inhibition	-	0.6339	63.39%
CYP2C19 inhibition	-	0.7404	74.04%
CYP2D6 inhibition	-	0.8931	89.31%
CYP1A2 inhibition	-	0.8121	81.21%
CYP2C8 inhibition	-	0.7194	71.94%
CYP inhibitory promiscuity	-	0.6417	64.17%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9313	93.13%
Carcinogenicity (trinary)	Danger	0.4267	42.67%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.9262	92.62%
Skin irritation	-	0.7220	72.20%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3591	35.91%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.5716	57.16%
skin sensitisation	-	0.7612	76.12%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.8845	88.45%
Acute Oral Toxicity (c)	III	0.4337	43.37%
Estrogen receptor binding	+	0.7502	75.02%
Androgen receptor binding	+	0.6743	67.43%
Thyroid receptor binding	-	0.5534	55.34%
Glucocorticoid receptor binding	+	0.7502	75.02%
Aromatase binding	+	0.7408	74.08%
PPAR gamma	+	0.9011	90.11%
Honey bee toxicity	-	0.8456	84.56%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7200	72.00%
Fish aquatic toxicity	+	0.9856	98.56%

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	98.81%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.41%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.41%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	92.63%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.76%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.03%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.78%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.12%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	86.71%	89.34%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.91%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.58%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.29%	95.50%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.46%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682610
• LOTUS: LTS0003587
• wikiData: Q104954468