Cedarmycin B

Details

• Internal ID: 792825f3-18d8-4eaf-ad14-169a137c353a
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters
• IUPAC Name: (4-methylidene-5-oxooxolan-3-yl)methyl hexanoate
• InChI: InChI=1S/C12H18O4/c1-3-4-5-6-11(13)15-7-10-8-16-12(14)9(10)2/h10H,2-8H2,1H3
• InChI Key: ZUGWRISHBCSTOJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 52.60 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

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

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9835	98.35%
Caco-2	+	0.6560	65.60%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6536	65.36%
OATP2B1 inhibitior	-	0.8495	84.95%
OATP1B1 inhibitior	+	0.8601	86.01%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.7877	78.77%
P-glycoprotein inhibitior	-	0.9165	91.65%
P-glycoprotein substrate	-	0.8039	80.39%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6124	61.24%
CYP2D6 substrate	-	0.8987	89.87%
CYP3A4 inhibition	-	0.8535	85.35%
CYP2C9 inhibition	-	0.8296	82.96%
CYP2C19 inhibition	-	0.5786	57.86%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.5814	58.14%
CYP2C8 inhibition	-	0.8407	84.07%
CYP inhibitory promiscuity	-	0.7999	79.99%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6347	63.47%
Eye corrosion	-	0.9132	91.32%
Eye irritation	+	0.9193	91.93%
Skin irritation	+	0.6025	60.25%
Skin corrosion	-	0.9209	92.09%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9400	94.00%
Hepatotoxicity	+	0.5176	51.76%
skin sensitisation	-	0.8631	86.31%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.7556	75.56%
Mitochondrial toxicity	-	0.7625	76.25%
Nephrotoxicity	+	0.6587	65.87%
Acute Oral Toxicity (c)	III	0.7815	78.15%
Estrogen receptor binding	-	0.5400	54.00%
Androgen receptor binding	-	0.7156	71.56%
Thyroid receptor binding	-	0.7349	73.49%
Glucocorticoid receptor binding	-	0.5475	54.75%
Aromatase binding	-	0.7264	72.64%
PPAR gamma	-	0.7446	74.46%
Honey bee toxicity	-	0.9717	97.17%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	+	0.5834	58.34%
Fish aquatic toxicity	+	0.9971	99.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.22%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.82%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.92%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	92.27%	89.63%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.01%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	88.83%	92.50%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	88.04%	85.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.72%	99.23%
CHEMBL2996	Q05655	Protein kinase C delta	83.25%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	82.88%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.68%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.40%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 488003
• LOTUS: LTS0238921
• wikiData: Q104202794