Agrocybyne E

Details

• Internal ID: b308e482-9a9d-4aff-912b-3231ea1ed7a1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Primary carboxylic acid amides
• IUPAC Name: (8-amino-8-oxoocta-4,6-diynyl) acetate
• SMILES (Canonical): CC(=O)OCCCC#CC#CC(=O)N
• SMILES (Isomeric): CC(=O)OCCCC#CC#CC(=O)N
• InChI: InChI=1S/C10H11NO3/c1-9(12)14-8-6-4-2-3-5-7-10(11)13/h4,6,8H2,1H3,(H2,11,13)
• InChI Key: CKLNNRDJNSIXRJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₁NO₃
• Molecular Weight: 193.20 g/mol
• Exact Mass: 193.07389321 g/mol
• Topological Polar Surface Area (TPSA): 69.40 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -0.18
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	-	0.6179	61.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7109	71.09%
OATP2B1 inhibitior	-	0.8527	85.27%
OATP1B1 inhibitior	+	0.9515	95.15%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9091	90.91%
P-glycoprotein inhibitior	-	0.9679	96.79%
P-glycoprotein substrate	-	0.7761	77.61%
CYP3A4 substrate	-	0.5124	51.24%
CYP2C9 substrate	-	0.8075	80.75%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.9105	91.05%
CYP2C9 inhibition	-	0.8078	80.78%
CYP2C19 inhibition	-	0.8352	83.52%
CYP2D6 inhibition	-	0.9503	95.03%
CYP1A2 inhibition	-	0.6254	62.54%
CYP2C8 inhibition	-	0.8745	87.45%
CYP inhibitory promiscuity	-	0.9205	92.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7023	70.23%
Carcinogenicity (trinary)	Non-required	0.5227	52.27%
Eye corrosion	-	0.8117	81.17%
Eye irritation	+	0.8301	83.01%
Skin irritation	-	0.7141	71.41%
Skin corrosion	-	0.8620	86.20%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6396	63.96%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6274	62.74%
skin sensitisation	-	0.9401	94.01%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.6000	60.00%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	+	0.7913	79.13%
Acute Oral Toxicity (c)	III	0.5635	56.35%
Estrogen receptor binding	-	0.6489	64.89%
Androgen receptor binding	-	0.6118	61.18%
Thyroid receptor binding	-	0.7083	70.83%
Glucocorticoid receptor binding	-	0.7738	77.38%
Aromatase binding	-	0.7372	73.72%
PPAR gamma	-	0.6834	68.34%
Honey bee toxicity	-	0.9013	90.13%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.6663	66.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	83.75%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.26%	96.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.62%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.16%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 57327729
• LOTUS: LTS0203438
• wikiData: Q77369454