Marinopyrone A

Details

• Internal ID: be807fd0-5b0b-4e99-a1ab-957592a2b931
• Taxonomy: Organoheterocyclic compounds > Pyrans > Pyranones and derivatives
• IUPAC Name: 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C13H18O4/c1-8(7-14)5-6-11-9(2)12(16-4)10(3)13(15)17-11/h5-6,8,14H,7H2,1-4H3/b6-5+/t8-/m1/s1
• InChI Key: BSQAJJDSLCONLB-HQZHTGGTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• 6-[(E,3R)-4-hydroxy-3-methylbut-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
• 6-((E,3R)-4-hydroxy-3-methylbut-1-enyl)-4-methoxy-3,5-dimethylpyran-2-one
• RefChem:155860
• CHEBI:208111

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9536	95.36%
Caco-2	+	0.5279	52.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7944	79.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8945	89.45%
OATP1B3 inhibitior	+	0.9579	95.79%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5360	53.60%
P-glycoprotein inhibitior	-	0.8907	89.07%
P-glycoprotein substrate	-	0.9191	91.91%
CYP3A4 substrate	-	0.5442	54.42%
CYP2C9 substrate	-	0.6036	60.36%
CYP2D6 substrate	-	0.8682	86.82%
CYP3A4 inhibition	-	0.7487	74.87%
CYP2C9 inhibition	-	0.9210	92.10%
CYP2C19 inhibition	-	0.7187	71.87%
CYP2D6 inhibition	-	0.9254	92.54%
CYP1A2 inhibition	-	0.7681	76.81%
CYP2C8 inhibition	-	0.9242	92.42%
CYP inhibitory promiscuity	-	0.6854	68.54%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8241	82.41%
Carcinogenicity (trinary)	Non-required	0.6983	69.83%
Eye corrosion	-	0.9546	95.46%
Eye irritation	-	0.9130	91.30%
Skin irritation	-	0.7656	76.56%
Skin corrosion	-	0.9809	98.09%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7227	72.27%
Micronuclear	-	0.5767	57.67%
Hepatotoxicity	-	0.5766	57.66%
skin sensitisation	-	0.7308	73.08%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	-	0.8000	80.00%
Nephrotoxicity	-	0.8121	81.21%
Acute Oral Toxicity (c)	III	0.5127	51.27%
Estrogen receptor binding	-	0.6012	60.12%
Androgen receptor binding	-	0.7272	72.72%
Thyroid receptor binding	-	0.7163	71.63%
Glucocorticoid receptor binding	-	0.5829	58.29%
Aromatase binding	+	0.5999	59.99%
PPAR gamma	+	0.7976	79.76%
Honey bee toxicity	-	0.9276	92.76%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.8716	87.16%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.56%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.10%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.63%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.72%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.50%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	83.33%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.60%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	80.37%	93.31%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132535199
• LOTUS: LTS0186023
• wikiData: Q77489280