Purpurester A

Details

• Internal ID: ed08f0bf-6fe7-425d-ba6b-1f310aaa9dfc
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives
• IUPAC Name: (3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1-one
• InChI: InChI=1S/C13H16O5/c1-4-5-13(17-3)8-6-9(14)11(15)7(2)10(8)12(16)18-13/h6,14-15H,4-5H2,1-3H3/t13-/m0/s1
• InChI Key: CHYNVNQRYJSKBG-ZDUSSCGKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₆O₅
• Molecular Weight: 252.26 g/mol
• Exact Mass: 252.09977361 g/mol
• Topological Polar Surface Area (TPSA): 76.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.18
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

• 1333907-63-3
• (S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propylisobenzofuran-1(3H)-one
• CHEMBL1823111
• CHEBI:69472
• DTXSID601147223
• Q27137810
• (3S)-5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-2-benzofuran-1(3H)-one
• 1(3H)-Isobenzofuranone, 5,6-dihydroxy-3-methoxy-7-methyl-3-propyl-, (3S)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9532	95.32%
Caco-2	+	0.8860	88.60%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6291	62.91%
OATP2B1 inhibitior	-	0.8536	85.36%
OATP1B1 inhibitior	+	0.7786	77.86%
OATP1B3 inhibitior	+	0.8913	89.13%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.8769	87.69%
P-glycoprotein inhibitior	-	0.9503	95.03%
P-glycoprotein substrate	-	0.8521	85.21%
CYP3A4 substrate	+	0.5159	51.59%
CYP2C9 substrate	-	0.5873	58.73%
CYP2D6 substrate	-	0.8384	83.84%
CYP3A4 inhibition	-	0.7977	79.77%
CYP2C9 inhibition	-	0.8328	83.28%
CYP2C19 inhibition	-	0.7245	72.45%
CYP2D6 inhibition	-	0.9339	93.39%
CYP1A2 inhibition	-	0.5200	52.00%
CYP2C8 inhibition	+	0.5734	57.34%
CYP inhibitory promiscuity	-	0.8566	85.66%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6081	60.81%
Eye corrosion	-	0.9851	98.51%
Eye irritation	+	0.6434	64.34%
Skin irritation	-	0.7161	71.61%
Skin corrosion	-	0.9037	90.37%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6335	63.35%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.6448	64.48%
skin sensitisation	-	0.7683	76.83%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6351	63.51%
Acute Oral Toxicity (c)	III	0.4766	47.66%
Estrogen receptor binding	+	0.7195	71.95%
Androgen receptor binding	+	0.5865	58.65%
Thyroid receptor binding	+	0.5285	52.85%
Glucocorticoid receptor binding	+	0.7065	70.65%
Aromatase binding	-	0.5981	59.81%
PPAR gamma	-	0.5967	59.67%
Honey bee toxicity	-	0.9579	95.79%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.6920	69.20%
Fish aquatic toxicity	+	0.9424	94.24%

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	99.15%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.94%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	91.17%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.67%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.77%	94.00%
CHEMBL4208	P20618	Proteasome component C5	87.90%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.81%	94.45%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	84.55%	82.38%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.51%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.28%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.09%	96.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54672240
• LOTUS: LTS0165200
• wikiData: Q27137810