Septoriamycin A

Details

• Internal ID: 3995ecce-5e5b-4ca6-a351-d8377bd9a693
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: 3-[(2R,3R,5S,6R)-6-[(2R)-butan-2-yl]-3,5-dimethyloxan-2-yl]-1,4-dihydroxy-5-phenylpyridin-2-one
• InChI: InChI=1S/C22H29NO4/c1-5-13(2)20-14(3)11-15(4)21(27-20)18-19(24)17(12-23(26)22(18)25)16-9-7-6-8-10-16/h6-10,12-15,20-21,24,26H,5,11H2,1-4H3/t13-,14+,15-,20-,21-/m1/s1
• InChI Key: KMGDCJDRYJVZCA-JQGYYDNOSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₉NO₄
• Molecular Weight: 371.50 g/mol
• Exact Mass: 371.20965841 g/mol
• Topological Polar Surface Area (TPSA): 70.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 4.61
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL1172612

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8540	85.40%
Caco-2	+	0.6510	65.10%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6334	63.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8661	86.61%
OATP1B3 inhibitior	+	0.9299	92.99%
MATE1 inhibitior	+	0.5400	54.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.6721	67.21%
P-glycoprotein inhibitior	+	0.7009	70.09%
P-glycoprotein substrate	-	0.7044	70.44%
CYP3A4 substrate	+	0.5656	56.56%
CYP2C9 substrate	+	0.6153	61.53%
CYP2D6 substrate	-	0.8696	86.96%
CYP3A4 inhibition	-	0.6694	66.94%
CYP2C9 inhibition	-	0.5900	59.00%
CYP2C19 inhibition	-	0.5356	53.56%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.6442	64.42%
CYP2C8 inhibition	-	0.6995	69.95%
CYP inhibitory promiscuity	-	0.5361	53.61%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5089	50.89%
Eye corrosion	-	0.9841	98.41%
Eye irritation	-	0.9274	92.74%
Skin irritation	-	0.8128	81.28%
Skin corrosion	-	0.9407	94.07%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6465	64.65%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8289	82.89%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6377	63.77%
Acute Oral Toxicity (c)	III	0.6046	60.46%
Estrogen receptor binding	+	0.7083	70.83%
Androgen receptor binding	+	0.6837	68.37%
Thyroid receptor binding	+	0.6686	66.86%
Glucocorticoid receptor binding	+	0.6505	65.05%
Aromatase binding	+	0.6540	65.40%
PPAR gamma	+	0.6232	62.32%
Honey bee toxicity	-	0.9153	91.53%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9197	91.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.27%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.94%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.29%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.62%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.17%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.72%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.94%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.10%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	82.81%	98.46%
CHEMBL226	P30542	Adenosine A1 receptor	80.45%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 54729473
• LOTUS: LTS0001769
• wikiData: Q105142967