Marinopyrone C

Details

• Internal ID: 022e05f6-d722-47ab-973b-6f1872b33898
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
• IUPAC Name: 6-[(E,3S)-5-hydroxy-3-methylpent-1-enyl]-4-methoxy-3,5-dimethylpyran-2-one
• InChI: InChI=1S/C14H20O4/c1-9(7-8-15)5-6-12-10(2)13(17-4)11(3)14(16)18-12/h5-6,9,15H,7-8H2,1-4H3/b6-5+/t9-/m1/s1
• InChI Key: UMPCSMLKUFSUIB-VUHVRTRXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₄
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.13615911 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9742	97.42%
Caco-2	+	0.6905	69.05%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8112	81.12%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8919	89.19%
OATP1B3 inhibitior	+	0.9373	93.73%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5068	50.68%
P-glycoprotein inhibitior	-	0.8569	85.69%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	-	0.5254	52.54%
CYP2C9 substrate	+	0.6050	60.50%
CYP2D6 substrate	-	0.8553	85.53%
CYP3A4 inhibition	-	0.6947	69.47%
CYP2C9 inhibition	-	0.9567	95.67%
CYP2C19 inhibition	-	0.8812	88.12%
CYP2D6 inhibition	-	0.9256	92.56%
CYP1A2 inhibition	-	0.7141	71.41%
CYP2C8 inhibition	-	0.9312	93.12%
CYP inhibitory promiscuity	-	0.8914	89.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8528	85.28%
Carcinogenicity (trinary)	Non-required	0.7636	76.36%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.9190	91.90%
Skin irritation	-	0.7417	74.17%
Skin corrosion	-	0.9714	97.14%
Ames mutagenesis	-	0.7337	73.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.5297	52.97%
Micronuclear	-	0.8426	84.26%
Hepatotoxicity	+	0.5588	55.88%
skin sensitisation	-	0.7405	74.05%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	-	0.7375	73.75%
Nephrotoxicity	-	0.7694	76.94%
Acute Oral Toxicity (c)	III	0.5771	57.71%
Estrogen receptor binding	-	0.4809	48.09%
Androgen receptor binding	-	0.7087	70.87%
Thyroid receptor binding	-	0.5949	59.49%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	+	0.7880	78.80%
Honey bee toxicity	-	0.9169	91.69%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.8700	87.00%
Fish aquatic toxicity	+	0.7159	71.59%

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	91.79%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.53%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.92%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.97%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	87.06%	94.73%
CHEMBL1907	P15144	Aminopeptidase N	85.67%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.43%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 132535201
• LOTUS: LTS0250269
• wikiData: Q75057894