Conflamide B

Details

• Internal ID: 3cc9fd57-261e-45a1-884c-3f3f7044b71f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: ethyl (6S)-3,6-bis[(2S)-butan-2-yl]-4-oxo-5H-1,2,5-oxadiazine-6-carboxylate
• InChI: InChI=1S/C14H24N2O4/c1-6-9(4)11-12(17)15-14(20-16-11,10(5)7-2)13(18)19-8-3/h9-10H,6-8H2,1-5H3,(H,15,17)/t9-,10-,14-/m0/s1
• InChI Key: KXCKEPLQVQHPDP-BHDSKKPTSA-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: 2.90
• Atomic LogP (AlogP): 1.84
• H-Bond Acceptor: 5
• 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	+	0.7151	71.51%
Caco-2	+	0.7147	71.47%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5358	53.58%
OATP2B1 inhibitior	-	0.8559	85.59%
OATP1B1 inhibitior	+	0.8826	88.26%
OATP1B3 inhibitior	+	0.9387	93.87%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7726	77.26%
P-glycoprotein inhibitior	-	0.8311	83.11%
P-glycoprotein substrate	-	0.8631	86.31%
CYP3A4 substrate	+	0.5099	50.99%
CYP2C9 substrate	+	0.6095	60.95%
CYP2D6 substrate	-	0.8759	87.59%
CYP3A4 inhibition	-	0.8764	87.64%
CYP2C9 inhibition	-	0.8204	82.04%
CYP2C19 inhibition	-	0.7525	75.25%
CYP2D6 inhibition	-	0.8622	86.22%
CYP1A2 inhibition	-	0.8010	80.10%
CYP2C8 inhibition	-	0.9017	90.17%
CYP inhibitory promiscuity	-	0.9179	91.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5780	57.80%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9323	93.23%
Skin irritation	-	0.7707	77.07%
Skin corrosion	-	0.9375	93.75%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5603	56.03%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.5105	51.05%
skin sensitisation	-	0.8263	82.63%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.7058	70.58%
Acute Oral Toxicity (c)	III	0.5420	54.20%
Estrogen receptor binding	-	0.5487	54.87%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	+	0.6859	68.59%
Glucocorticoid receptor binding	-	0.5887	58.87%
Aromatase binding	-	0.5491	54.91%
PPAR gamma	-	0.5377	53.77%
Honey bee toxicity	-	0.9477	94.77%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7950	79.50%
Fish aquatic toxicity	-	0.4266	42.66%

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	96.29%	94.45%
CHEMBL2581	P07339	Cathepsin D	93.67%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.22%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	90.46%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.38%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.88%	94.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.15%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.96%	90.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.06%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	83.35%	94.75%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	82.65%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.51%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.43%	95.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.17%	90.93%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.81%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591456
• LOTUS: LTS0009658
• wikiData: Q105147269