13(a)-Acetoxy-anhydroisoheximide

Details

• Internal ID: 44764e6f-7098-4ec6-8288-617adb2ead71
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: [(1R,3E,5R)-3-[2-(2,6-dioxopiperidin-4-yl)ethylidene]-1,5-dimethyl-4-oxocyclohexyl] acetate
• InChI: InChI=1S/C17H23NO5/c1-10-8-17(3,23-11(2)19)9-13(16(10)22)5-4-12-6-14(20)18-15(21)7-12/h5,10,12H,4,6-9H2,1-3H3,(H,18,20,21)/b13-5+/t10-,17-/m1/s1
• InChI Key: OYHDNVYRXVFVIC-WKHVRVIBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₃NO₅
• Molecular Weight: 321.40 g/mol
• Exact Mass: 321.15762283 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.68
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9739	97.39%
Caco-2	+	0.5000	50.00%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6345	63.45%
OATP2B1 inhibitior	-	0.8572	85.72%
OATP1B1 inhibitior	+	0.8936	89.36%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.5258	52.58%
P-glycoprotein inhibitior	-	0.8014	80.14%
P-glycoprotein substrate	-	0.7008	70.08%
CYP3A4 substrate	+	0.6058	60.58%
CYP2C9 substrate	-	0.7874	78.74%
CYP2D6 substrate	-	0.9029	90.29%
CYP3A4 inhibition	-	0.7907	79.07%
CYP2C9 inhibition	-	0.7003	70.03%
CYP2C19 inhibition	-	0.5741	57.41%
CYP2D6 inhibition	-	0.9240	92.40%
CYP1A2 inhibition	-	0.8606	86.06%
CYP2C8 inhibition	-	0.8580	85.80%
CYP inhibitory promiscuity	+	0.5206	52.06%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8341	83.41%
Carcinogenicity (trinary)	Non-required	0.5504	55.04%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.9231	92.31%
Skin irritation	-	0.6930	69.30%
Skin corrosion	-	0.9362	93.62%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4405	44.05%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	-	0.5643	56.43%
skin sensitisation	-	0.8607	86.07%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.4580	45.80%
Acute Oral Toxicity (c)	III	0.3791	37.91%
Estrogen receptor binding	+	0.5962	59.62%
Androgen receptor binding	-	0.5232	52.32%
Thyroid receptor binding	+	0.5556	55.56%
Glucocorticoid receptor binding	+	0.5873	58.73%
Aromatase binding	-	0.6864	68.64%
PPAR gamma	+	0.5214	52.14%
Honey bee toxicity	-	0.7958	79.58%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9078	90.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.24%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.24%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.60%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.91%	85.14%
CHEMBL2581	P07339	Cathepsin D	92.99%	98.95%
CHEMBL3045	P05771	Protein kinase C beta	89.33%	97.63%
CHEMBL255	P29275	Adenosine A2b receptor	88.18%	98.59%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.72%	97.25%
CHEMBL299	P17252	Protein kinase C alpha	85.82%	98.03%
CHEMBL1937	Q92769	Histone deacetylase 2	84.51%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.23%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.39%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.20%	100.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.39%	89.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.12%	95.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682604
• LOTUS: LTS0194938
• wikiData: Q105203204