17-acetoxy-N-(O-methyl)septoriamycin A

Details

• Internal ID: 36a13881-0abc-4f06-8f45-2ffadbb3ae55
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: [(2S)-2-[(2S,3S,5R,6R)-6-(4-hydroxy-1-methoxy-2-oxo-5-phenyl-3-pyridinyl)-3,5-dimethyloxan-2-yl]butyl] acetate
• InChI: InChI=1S/C25H33NO6/c1-6-18(14-31-17(4)27)23-15(2)12-16(3)24(32-23)21-22(28)20(13-26(30-5)25(21)29)19-10-8-7-9-11-19/h7-11,13,15-16,18,23-24,28H,6,12,14H2,1-5H3/t15-,16+,18-,23-,24+/m0/s1
• InChI Key: HUJYPQDJLWLYGI-VWCPFRDSSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₃NO₆
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.23078777 g/mol
• Topological Polar Surface Area (TPSA): 85.30 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.97
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9091	90.91%
Caco-2	+	0.5308	53.08%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.5789	57.89%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8350	83.50%
OATP1B3 inhibitior	+	0.9240	92.40%
MATE1 inhibitior	-	0.6800	68.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9836	98.36%
P-glycoprotein inhibitior	+	0.8712	87.12%
P-glycoprotein substrate	-	0.5437	54.37%
CYP3A4 substrate	+	0.6536	65.36%
CYP2C9 substrate	+	0.6110	61.10%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.5464	54.64%
CYP2C9 inhibition	+	0.5383	53.83%
CYP2C19 inhibition	+	0.5932	59.32%
CYP2D6 inhibition	-	0.9039	90.39%
CYP1A2 inhibition	-	0.7902	79.02%
CYP2C8 inhibition	+	0.4700	47.00%
CYP inhibitory promiscuity	-	0.6827	68.27%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5465	54.65%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9345	93.45%
Skin irritation	-	0.8144	81.44%
Skin corrosion	-	0.9448	94.48%
Ames mutagenesis	-	0.5237	52.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6931	69.31%
Micronuclear	+	0.6000	60.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8528	85.28%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.5899	58.99%
Acute Oral Toxicity (c)	III	0.6121	61.21%
Estrogen receptor binding	+	0.7492	74.92%
Androgen receptor binding	+	0.6774	67.74%
Thyroid receptor binding	+	0.6165	61.65%
Glucocorticoid receptor binding	+	0.7958	79.58%
Aromatase binding	+	0.6974	69.74%
PPAR gamma	+	0.5816	58.16%
Honey bee toxicity	-	0.8353	83.53%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.9688	96.88%

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	99.17%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.56%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.07%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.73%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.97%	85.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.69%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.92%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.64%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.92%	95.50%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584871
• LOTUS: LTS0064058
• wikiData: Q77377237