Conflamide F

Details

• Internal ID: 11e7b516-426a-4690-a48b-2b1004656158
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: ethyl (2R)-2,5-bis[(2S)-butan-2-yl]-6-oxo-3H-1,3,4-oxadiazine-2-carboxylate
• SMILES (Canonical): CCC(C)C1=NNC(OC1=O)(C(C)CC)C(=O)OCC
• SMILES (Isomeric): CC[C@H](C)C1=NN[C@@](OC1=O)([C@@H](C)CC)C(=O)OCC
• InChI: InChI=1S/C14H24N2O4/c1-6-9(4)11-12(17)20-14(16-15-11,10(5)7-2)13(18)19-8-3/h9-10,16H,6-8H2,1-5H3/t9-,10-,14+/m0/s1
• InChI Key: XIYZEEMKNFLLGO-PKFCDNJMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₂O₄
• Molecular Weight: 284.35 g/mol
• Exact Mass: 284.17360725 g/mol
• Topological Polar Surface Area (TPSA): 77.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5992	59.92%
Caco-2	+	0.6934	69.34%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.7523	75.23%
OATP2B1 inhibitior	-	0.8557	85.57%
OATP1B1 inhibitior	+	0.9044	90.44%
OATP1B3 inhibitior	+	0.9394	93.94%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.7967	79.67%
P-glycoprotein inhibitior	-	0.8057	80.57%
P-glycoprotein substrate	-	0.9198	91.98%
CYP3A4 substrate	+	0.5136	51.36%
CYP2C9 substrate	+	0.6021	60.21%
CYP2D6 substrate	-	0.8901	89.01%
CYP3A4 inhibition	-	0.7585	75.85%
CYP2C9 inhibition	-	0.7167	71.67%
CYP2C19 inhibition	-	0.7079	70.79%
CYP2D6 inhibition	-	0.9154	91.54%
CYP1A2 inhibition	-	0.8047	80.47%
CYP2C8 inhibition	-	0.9116	91.16%
CYP inhibitory promiscuity	-	0.8930	89.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9823	98.23%
Eye irritation	-	0.9266	92.66%
Skin irritation	-	0.7701	77.01%
Skin corrosion	-	0.9331	93.31%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5524	55.24%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.5444	54.44%
skin sensitisation	-	0.8197	81.97%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6268	62.68%
Acute Oral Toxicity (c)	III	0.5982	59.82%
Estrogen receptor binding	-	0.5675	56.75%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6775	67.75%
Glucocorticoid receptor binding	-	0.5535	55.35%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.6324	63.24%
Honey bee toxicity	-	0.9571	95.71%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7300	73.00%
Fish aquatic toxicity	-	0.4231	42.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.25%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.48%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.71%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.03%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.82%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.51%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.18%	90.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.71%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.99%	94.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.60%	93.65%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.77%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591460
• LOTUS: LTS0066459
• wikiData: Q105328804