Cornudentanone

Details

• Internal ID: 9149a8b2-6939-4ff2-a7f3-43d58fcd3de9
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
• IUPAC Name: 1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
• InChI: InChI=1S/C22H34O5/c1-4-5-6-7-8-9-10-11-12-13-20(27-17(2)23)15-18-14-19(24)16-21(26-3)22(18)25/h14,16,20H,4-13,15H2,1-3H3
• InChI Key: JIUGZSYPFREDLG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₃₄O₅
• Molecular Weight: 378.50 g/mol
• Exact Mass: 378.24062418 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 4.84
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 14

Synonyms

• AC1L9DBE
• C10320
• 110979-06-1
• 1-(5-methoxy-3,6-dioxocyclohexa-1,4-dien-1-yl)tridecan-2-yl acetate
• 1-[(5-methoxy-3,6-dioxo-cyclohexa-1,4-dien-1-yl)methyl]dodecyl acetate
• CHEBI:3885
• DTXSID30331930
• LMFA07010822
• Q27106228

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	+	0.6172	61.72%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8023	80.23%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9633	96.33%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.8035	80.35%
P-glycoprotein inhibitior	+	0.6294	62.94%
P-glycoprotein substrate	-	0.6352	63.52%
CYP3A4 substrate	+	0.5422	54.22%
CYP2C9 substrate	-	0.5872	58.72%
CYP2D6 substrate	-	0.8944	89.44%
CYP3A4 inhibition	-	0.7492	74.92%
CYP2C9 inhibition	-	0.9437	94.37%
CYP2C19 inhibition	+	0.5270	52.70%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	-	0.8776	87.76%
CYP2C8 inhibition	-	0.6874	68.74%
CYP inhibitory promiscuity	-	0.8711	87.11%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7886	78.86%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9757	97.57%
Eye irritation	-	0.8671	86.71%
Skin irritation	-	0.7636	76.36%
Skin corrosion	-	0.9866	98.66%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7870	78.70%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	-	0.5789	57.89%
skin sensitisation	-	0.8602	86.02%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5719	57.19%
Mitochondrial toxicity	-	0.9125	91.25%
Nephrotoxicity	+	0.7328	73.28%
Acute Oral Toxicity (c)	III	0.5282	52.82%
Estrogen receptor binding	+	0.5733	57.33%
Androgen receptor binding	+	0.6570	65.70%
Thyroid receptor binding	-	0.5622	56.22%
Glucocorticoid receptor binding	+	0.6644	66.44%
Aromatase binding	-	0.7399	73.99%
PPAR gamma	+	0.6074	60.74%
Honey bee toxicity	-	0.9249	92.49%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7449	74.49%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4105730	Q9UI32	Glutaminase liver isoform, mitochondrial	280 nM; 290 nM	IC50; IC50	via Super-PRED; via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.82%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.74%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.36%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.31%	96.09%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	90.00%	91.81%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.50%	92.08%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.12%	92.86%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	87.08%	85.94%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.03%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.79%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.79%	91.11%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	86.44%	97.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.47%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.44%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.47%	94.33%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.76%	92.68%
CHEMBL230	P35354	Cyclooxygenase-2	81.24%	89.63%
CHEMBL1907	P15144	Aminopeptidase N	80.17%	93.31%
CHEMBL3401	O75469	Pregnane X receptor	80.07%	94.73%

Plants that contains it

• Ardisia cornudentata

Cross-Links

• PubChem: 442735
• LOTUS: LTS0223057
• wikiData: Q27106228