Synerazol

Details

• Internal ID: 64e3a129-37f5-4c5f-9d67-0a542ddae31a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: (5S,8S,9R)-8-benzoyl-2-[(2S,3R)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione
• InChI: InChI=1S/C22H23NO7/c1-4-5-11-14-16(29-14)15-12(2)17(24)21(30-15)19(26)22(28-3,23-20(21)27)18(25)13-9-7-6-8-10-13/h5-11,14,16,19,26H,4H2,1-3H3,(H,23,27)/b11-5-/t14-,16+,19-,21-,22-/m1/s1
• InChI Key: UCUHTBUWKCQZNJ-WZNGDJORSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₃NO₇
• Molecular Weight: 413.40 g/mol
• Exact Mass: 413.14745207 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 1.50
• Atomic LogP (AlogP): 1.05
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

• CHEMBL473144
• (5S,8S,9R)-8-benzoyl-2-[(2S,3R)-3-[(Z)-but-1-enyl]oxiran-2-yl]-9-hydroxy-8-methoxy-3-methyl-1-oxa-7-azaspiro[4.4]non-2-ene-4,6-dione

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8901	89.01%
Caco-2	-	0.6067	60.67%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4641	46.41%
OATP2B1 inhibitior	-	0.8576	85.76%
OATP1B1 inhibitior	+	0.8596	85.96%
OATP1B3 inhibitior	+	0.9368	93.68%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	+	0.7386	73.86%
P-glycoprotein substrate	-	0.6442	64.42%
CYP3A4 substrate	+	0.5913	59.13%
CYP2C9 substrate	-	0.8029	80.29%
CYP2D6 substrate	-	0.8662	86.62%
CYP3A4 inhibition	-	0.7946	79.46%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.8085	80.85%
CYP2D6 inhibition	-	0.8888	88.88%
CYP1A2 inhibition	-	0.7912	79.12%
CYP2C8 inhibition	+	0.6671	66.71%
CYP inhibitory promiscuity	-	0.6947	69.47%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8343	83.43%
Carcinogenicity (trinary)	Non-required	0.5366	53.66%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9614	96.14%
Skin irritation	-	0.7787	77.87%
Skin corrosion	-	0.9341	93.41%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4759	47.59%
Micronuclear	+	0.7759	77.59%
Hepatotoxicity	+	0.6835	68.35%
skin sensitisation	-	0.8093	80.93%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7252	72.52%
Acute Oral Toxicity (c)	III	0.5536	55.36%
Estrogen receptor binding	+	0.5563	55.63%
Androgen receptor binding	+	0.6477	64.77%
Thyroid receptor binding	+	0.5384	53.84%
Glucocorticoid receptor binding	+	0.6983	69.83%
Aromatase binding	-	0.5781	57.81%
PPAR gamma	+	0.7098	70.98%
Honey bee toxicity	-	0.8404	84.04%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.6401	64.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.55%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.48%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.59%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.94%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.90%	85.14%
CHEMBL4208	P20618	Proteasome component C5	89.87%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.83%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.85%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.80%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.07%	89.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.01%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11165858
• LOTUS: LTS0214923
• wikiData: Q105270152