13-(S)-hydroxy-N-(O-methyl)septoriamycin A

Details

• Internal ID: 5daf96c7-c17c-4c74-a048-8b1f328d76dc
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Phenylpyridines
• IUPAC Name: 4-hydroxy-3-[(2R,3R,5S,6S)-6-[(2R,3S)-3-hydroxybutan-2-yl]-3,5-dimethyloxan-2-yl]-1-methoxy-5-phenylpyridin-2-one
• InChI: InChI=1S/C23H31NO5/c1-13-11-14(2)22(29-21(13)15(3)16(4)25)19-20(26)18(12-24(28-5)23(19)27)17-9-7-6-8-10-17/h6-10,12-16,21-22,25-26H,11H2,1-5H3/t13-,14+,15+,16-,21-,22+/m0/s1
• InChI Key: SHGAESAOOZYSHY-FNUUGWLLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₁NO₅
• Molecular Weight: 401.50 g/mol
• Exact Mass: 401.22022309 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8708	87.08%
Caco-2	+	0.5546	55.46%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6326	63.26%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9028	90.28%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8206	82.06%
P-glycoprotein inhibitior	+	0.6777	67.77%
P-glycoprotein substrate	-	0.7342	73.42%
CYP3A4 substrate	+	0.6172	61.72%
CYP2C9 substrate	+	0.6117	61.17%
CYP2D6 substrate	-	0.8550	85.50%
CYP3A4 inhibition	-	0.7833	78.33%
CYP2C9 inhibition	-	0.7357	73.57%
CYP2C19 inhibition	-	0.5494	54.94%
CYP2D6 inhibition	-	0.8920	89.20%
CYP1A2 inhibition	-	0.7372	73.72%
CYP2C8 inhibition	-	0.6378	63.78%
CYP inhibitory promiscuity	-	0.6768	67.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8311	83.11%
Carcinogenicity (trinary)	Non-required	0.4751	47.51%
Eye corrosion	-	0.9849	98.49%
Eye irritation	-	0.9392	93.92%
Skin irritation	-	0.8211	82.11%
Skin corrosion	-	0.9494	94.94%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6086	60.86%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8619	86.19%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.7217	72.17%
Acute Oral Toxicity (c)	III	0.6054	60.54%
Estrogen receptor binding	+	0.7140	71.40%
Androgen receptor binding	+	0.6499	64.99%
Thyroid receptor binding	+	0.6406	64.06%
Glucocorticoid receptor binding	+	0.6266	62.66%
Aromatase binding	+	0.7089	70.89%
PPAR gamma	+	0.6150	61.50%
Honey bee toxicity	-	0.8090	80.90%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.7679	76.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.96%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.90%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.41%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.75%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.43%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.45%	97.14%
CHEMBL1951	P21397	Monoamine oxidase A	87.99%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.04%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.53%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	81.05%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.02%	97.09%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583243
• LOTUS: LTS0140669
• wikiData: Q75057488