Peyronellone C

Details

• Internal ID: 983a2452-95f6-45e8-8ce2-4a58b11669d1
• Taxonomy: Phenylpropanoids and polyketides > Isocoumarins and derivatives
• IUPAC Name: 6,8-dihydroxy-3-[(2R)-4-hydroxybutan-2-yl]-4,7-dimethylisochromen-1-one
• InChI: InChI=1S/C15H18O5/c1-7(4-5-16)14-8(2)10-6-11(17)9(3)13(18)12(10)15(19)20-14/h6-7,16-18H,4-5H2,1-3H3/t7-/m1/s1
• InChI Key: JXPNDSGOPUNDGA-SSDOTTSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₈O₅
• Molecular Weight: 278.30 g/mol
• Exact Mass: 278.11542367 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 2.31
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9230	92.30%
Caco-2	+	0.8133	81.33%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6392	63.92%
OATP2B1 inhibitior	-	0.5710	57.10%
OATP1B1 inhibitior	+	0.8020	80.20%
OATP1B3 inhibitior	+	0.8508	85.08%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7749	77.49%
P-glycoprotein inhibitior	-	0.8776	87.76%
P-glycoprotein substrate	-	0.7432	74.32%
CYP3A4 substrate	-	0.5256	52.56%
CYP2C9 substrate	+	0.7066	70.66%
CYP2D6 substrate	-	0.8605	86.05%
CYP3A4 inhibition	-	0.6424	64.24%
CYP2C9 inhibition	-	0.8889	88.89%
CYP2C19 inhibition	-	0.8915	89.15%
CYP2D6 inhibition	-	0.9203	92.03%
CYP1A2 inhibition	+	0.5908	59.08%
CYP2C8 inhibition	-	0.8916	89.16%
CYP inhibitory promiscuity	-	0.8712	87.12%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.7533	75.33%
Eye corrosion	-	0.9920	99.20%
Eye irritation	-	0.7934	79.34%
Skin irritation	-	0.7541	75.41%
Skin corrosion	-	0.9433	94.33%
Ames mutagenesis	-	0.5364	53.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.6405	64.05%
Micronuclear	-	0.8000	80.00%
Hepatotoxicity	+	0.5158	51.58%
skin sensitisation	-	0.8533	85.33%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.8904	89.04%
Acute Oral Toxicity (c)	III	0.6375	63.75%
Estrogen receptor binding	+	0.6701	67.01%
Androgen receptor binding	+	0.5708	57.08%
Thyroid receptor binding	-	0.6121	61.21%
Glucocorticoid receptor binding	+	0.7641	76.41%
Aromatase binding	+	0.6482	64.82%
PPAR gamma	+	0.8060	80.60%
Honey bee toxicity	-	0.9152	91.52%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.8939	89.39%

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	97.55%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.99%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.38%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.14%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	93.66%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.98%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	92.69%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.48%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.48%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.05%	99.17%
CHEMBL4581	P52732	Kinesin-like protein 1	84.60%	93.18%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.82%	93.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.52%	93.65%
CHEMBL1937	Q92769	Histone deacetylase 2	82.04%	94.75%
CHEMBL3192	Q9BY41	Histone deacetylase 8	80.13%	93.99%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589968
• LOTUS: LTS0091069
• wikiData: Q105136708