Fradiamine A

Details

• Internal ID: ff67ccaf-4c87-41d0-9aaf-9bede26e088d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Hydroxy fatty acids
• IUPAC Name: 3-[4-[acetyl(hydroxy)amino]butylcarbamoyl]-5-[3-[acetyl(hydroxy)amino]propylamino]-3-hydroxy-5-oxopentanoic acid
• InChI: InChI=1S/C17H30N4O9/c1-12(22)20(29)8-4-3-6-19-16(27)17(28,11-15(25)26)10-14(24)18-7-5-9-21(30)13(2)23/h28-30H,3-11H2,1-2H3,(H,18,24)(H,19,27)(H,25,26)
• InChI Key: CLFYHFVHWDBLRE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₀N₄O₉
• Molecular Weight: 434.40 g/mol
• Exact Mass: 434.20127855 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: -3.40
• Atomic LogP (AlogP): -1.54
• H-Bond Acceptor: 8
• H-Bond Donor: 6
• Rotatable Bonds: 14

Synonyms

• Compound NP-020290
• AKOS040738054

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8281	82.81%
Caco-2	-	0.8198	81.98%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7364	73.64%
OATP2B1 inhibitior	-	0.8575	85.75%
OATP1B1 inhibitior	+	0.9083	90.83%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7550	75.50%
P-glycoprotein inhibitior	-	0.6314	63.14%
P-glycoprotein substrate	-	0.5794	57.94%
CYP3A4 substrate	+	0.5372	53.72%
CYP2C9 substrate	-	0.5853	58.53%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.8440	84.40%
CYP2C9 inhibition	-	0.8231	82.31%
CYP2C19 inhibition	-	0.7683	76.83%
CYP2D6 inhibition	-	0.8932	89.32%
CYP1A2 inhibition	-	0.8469	84.69%
CYP2C8 inhibition	-	0.9406	94.06%
CYP inhibitory promiscuity	-	0.9541	95.41%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.6300	63.00%
Carcinogenicity (trinary)	Non-required	0.5024	50.24%
Eye corrosion	-	0.9808	98.08%
Eye irritation	-	0.8313	83.13%
Skin irritation	-	0.7845	78.45%
Skin corrosion	-	0.9385	93.85%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5836	58.36%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.5319	53.19%
skin sensitisation	-	0.8411	84.11%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.6053	60.53%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.5907	59.07%
Acute Oral Toxicity (c)	III	0.5829	58.29%
Estrogen receptor binding	-	0.5338	53.38%
Androgen receptor binding	+	0.6050	60.50%
Thyroid receptor binding	+	0.5354	53.54%
Glucocorticoid receptor binding	-	0.5954	59.54%
Aromatase binding	-	0.5176	51.76%
PPAR gamma	-	0.4925	49.25%
Honey bee toxicity	-	0.9491	94.91%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.7457	74.57%
Fish aquatic toxicity	-	0.5354	53.54%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.76%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	97.08%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.02%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.77%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	85.66%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.14%	91.11%
CHEMBL256	P0DMS8	Adenosine A3 receptor	85.07%	95.93%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.00%	97.29%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 129008905
• LOTUS: LTS0005414
• wikiData: Q103817836