Cedarmycin A

Details

• Internal ID: 13d3145d-550d-4c71-9cfb-dbbf4b8d89a5
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (4-methylidene-5-oxooxolan-3-yl)methyl 5-methylhexanoate
• SMILES (Canonical): CC(C)CCCC(=O)OCC1COC(=O)C1=C
• SMILES (Isomeric): CC(C)CCCC(=O)OCC1COC(=O)C1=C
• InChI: InChI=1S/C13H20O4/c1-9(2)5-4-6-12(14)16-7-11-8-17-13(15)10(11)3/h9,11H,3-8H2,1-2H3
• InChI Key: MATCXQMBPPFUJB-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₄
• Molecular Weight: 240.29 g/mol
• Exact Mass: 240.13615911 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.09
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• (4-methylidene-5-oxooxolan-3-yl)methyl 5-methylhexanoate
• (4-Methylene-5-oxo-3-2,3-dihydrofuryl)methyl 5-methylhexanoate
• (4-methylene-5-oxo-tetrahydrofuran-3-yl)methyl 5-methylhexanoate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9708	97.08%
Caco-2	+	0.7227	72.27%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7385	73.85%
OATP2B1 inhibitior	-	0.8521	85.21%
OATP1B1 inhibitior	+	0.9174	91.74%
OATP1B3 inhibitior	+	0.8906	89.06%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	-	0.8427	84.27%
P-glycoprotein inhibitior	-	0.9023	90.23%
P-glycoprotein substrate	-	0.7395	73.95%
CYP3A4 substrate	+	0.5401	54.01%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.8604	86.04%
CYP2C9 inhibition	-	0.8094	80.94%
CYP2C19 inhibition	-	0.7164	71.64%
CYP2D6 inhibition	-	0.8915	89.15%
CYP1A2 inhibition	-	0.6207	62.07%
CYP2C8 inhibition	-	0.9404	94.04%
CYP inhibitory promiscuity	-	0.8789	87.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8628	86.28%
Carcinogenicity (trinary)	Non-required	0.6542	65.42%
Eye corrosion	-	0.9201	92.01%
Eye irritation	+	0.9573	95.73%
Skin irritation	+	0.5066	50.66%
Skin corrosion	-	0.9348	93.48%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6621	66.21%
Micronuclear	-	0.9300	93.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7808	78.08%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.7243	72.43%
Estrogen receptor binding	-	0.5826	58.26%
Androgen receptor binding	-	0.7553	75.53%
Thyroid receptor binding	-	0.6160	61.60%
Glucocorticoid receptor binding	-	0.5499	54.99%
Aromatase binding	-	0.6861	68.61%
PPAR gamma	-	0.6841	68.41%
Honey bee toxicity	-	0.9309	93.09%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6350	63.50%
Fish aquatic toxicity	+	0.9969	99.69%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.81%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.79%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.24%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.94%	97.09%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.37%	96.47%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.57%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	84.73%	91.19%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.28%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.28%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.71%	93.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.87%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.51%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 488002
• LOTUS: LTS0031570
• wikiData: Q104171513