Legonmycin A

Details

• Internal ID: 7979d7dd-f2a3-4c27-a6de-902da29e1b1f
• Taxonomy: Organoheterocyclic compounds > Pyrrolizines
• IUPAC Name: N-(8-hydroxy-2-methyl-1-oxo-6,7-dihydro-5H-pyrrolizin-3-yl)-3-methylbutanamide
• InChI: InChI=1S/C13H20N2O3/c1-8(2)7-10(16)14-12-9(3)11(17)13(18)5-4-6-15(12)13/h8,18H,4-7H2,1-3H3,(H,14,16)
• InChI Key: PLSCDSCQUZWYJL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀N₂O₃
• Molecular Weight: 252.31 g/mol
• Exact Mass: 252.14739250 g/mol
• Topological Polar Surface Area (TPSA): 69.60 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.75
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8523	85.23%
Caco-2	+	0.7140	71.40%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6897	68.97%
OATP2B1 inhibitior	-	0.8554	85.54%
OATP1B1 inhibitior	+	0.9383	93.83%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8291	82.91%
BSEP inhibitior	-	0.8385	83.85%
P-glycoprotein inhibitior	-	0.9429	94.29%
P-glycoprotein substrate	-	0.6853	68.53%
CYP3A4 substrate	+	0.5000	50.00%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8816	88.16%
CYP3A4 inhibition	-	0.9363	93.63%
CYP2C9 inhibition	-	0.7596	75.96%
CYP2C19 inhibition	-	0.7505	75.05%
CYP2D6 inhibition	-	0.9062	90.62%
CYP1A2 inhibition	-	0.8318	83.18%
CYP2C8 inhibition	-	0.9678	96.78%
CYP inhibitory promiscuity	-	0.7248	72.48%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5393	53.93%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.8072	80.72%
Skin irritation	-	0.7609	76.09%
Skin corrosion	-	0.9059	90.59%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6109	61.09%
Micronuclear	+	0.7432	74.32%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8450	84.50%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	+	0.5428	54.28%
Acute Oral Toxicity (c)	III	0.6076	60.76%
Estrogen receptor binding	-	0.7353	73.53%
Androgen receptor binding	+	0.6219	62.19%
Thyroid receptor binding	+	0.5978	59.78%
Glucocorticoid receptor binding	+	0.5776	57.76%
Aromatase binding	-	0.6456	64.56%
PPAR gamma	-	0.5721	57.21%
Honey bee toxicity	-	0.9635	96.35%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	-	0.4567	45.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	94.88%	89.63%
CHEMBL221	P23219	Cyclooxygenase-1	91.43%	90.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.20%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.76%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.79%	98.75%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.69%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.24%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.22%	85.14%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.48%	96.47%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.29%	96.90%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.23%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585189
• LOTUS: LTS0198697
• wikiData: Q77385485