Conflamide E

Details

• Internal ID: afc2c00c-d988-4024-8ae7-191ea3b370f9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: ethyl (6R)-3,6-bis[(2S)-butan-2-yl]-5-hydroxy-4-oxo-1,2,5-oxadiazine-6-carboxylate
• InChI: InChI=1S/C14H24N2O5/c1-6-9(4)11-12(17)16(19)14(21-15-11,10(5)7-2)13(18)20-8-3/h9-10,19H,6-8H2,1-5H3/t9-,10-,14+/m0/s1
• InChI Key: WRXCRISIINLULD-PKFCDNJMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄N₂O₅
• Molecular Weight: 300.35 g/mol
• Exact Mass: 300.16852187 g/mol
• Topological Polar Surface Area (TPSA): 88.40 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 1.94
• 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	-	0.7241	72.41%
Caco-2	+	0.6891	68.91%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5490	54.90%
OATP2B1 inhibitior	-	0.8541	85.41%
OATP1B1 inhibitior	+	0.9015	90.15%
OATP1B3 inhibitior	+	0.9366	93.66%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7514	75.14%
P-glycoprotein inhibitior	-	0.8171	81.71%
P-glycoprotein substrate	-	0.9273	92.73%
CYP3A4 substrate	+	0.5277	52.77%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.8702	87.02%
CYP3A4 inhibition	-	0.7712	77.12%
CYP2C9 inhibition	-	0.7671	76.71%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.8894	88.94%
CYP1A2 inhibition	-	0.8299	82.99%
CYP2C8 inhibition	-	0.8415	84.15%
CYP inhibitory promiscuity	-	0.9608	96.08%
UGT catelyzed	-	0.5841	58.41%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5279	52.79%
Eye corrosion	-	0.9780	97.80%
Eye irritation	-	0.8196	81.96%
Skin irritation	-	0.7659	76.59%
Skin corrosion	-	0.9295	92.95%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5658	56.58%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5284	52.84%
skin sensitisation	-	0.8315	83.15%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6268	62.68%
Acute Oral Toxicity (c)	III	0.5642	56.42%
Estrogen receptor binding	+	0.5642	56.42%
Androgen receptor binding	-	0.5112	51.12%
Thyroid receptor binding	+	0.6851	68.51%
Glucocorticoid receptor binding	+	0.5440	54.40%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	-	0.6467	64.67%
Honey bee toxicity	-	0.9370	93.70%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6550	65.50%
Fish aquatic toxicity	-	0.4123	41.23%

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	94.99%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.45%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.41%	98.95%
CHEMBL4072	P07858	Cathepsin B	88.24%	93.67%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.90%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.21%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	85.91%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.67%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.22%	93.65%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.52%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.58%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.63%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.15%	96.90%
CHEMBL202	P00374	Dihydrofolate reductase	80.64%	89.92%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591459
• LOTUS: LTS0206988
• wikiData: Q105311615