Hyperaspine

Details

• Internal ID: 80ff0800-dd19-4ded-a146-a56d9cd91055
• Taxonomy: Organoheterocyclic compounds > Pyrroles > Pyrrole carboxylic acids and derivatives
• IUPAC Name: [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate
• InChI: InChI=1S/C19H30N2O3/c1-3-4-5-7-15-11-17(24-19(22)18-8-6-9-20-18)12-16-10-14(2)23-13-21(15)16/h6,8-9,14-17,20H,3-5,7,10-13H2,1-2H3/t14-,15-,16-,17+/m0/s1
• InChI Key: SGHXLRHVQDPMOF-LUKYLMHMSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₀N₂O₃
• Molecular Weight: 334.50 g/mol
• Exact Mass: 334.22564282 g/mol
• Topological Polar Surface Area (TPSA): 54.60 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

• [(3S,4aS,6R,8S)-3-methyl-8-pentyl-1,3,4,4a,5,6,7,8-octahydropyrido[1,2-c][1,3]oxazin-6-yl] 1H-pyrrole-2-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9904	99.04%
Caco-2	+	0.7216	72.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4551	45.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8357	83.57%
OATP1B3 inhibitior	+	0.9397	93.97%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7541	75.41%
P-glycoprotein inhibitior	-	0.5474	54.74%
P-glycoprotein substrate	+	0.6495	64.95%
CYP3A4 substrate	+	0.6446	64.46%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8176	81.76%
CYP3A4 inhibition	+	0.5265	52.65%
CYP2C9 inhibition	-	0.7830	78.30%
CYP2C19 inhibition	-	0.5156	51.56%
CYP2D6 inhibition	-	0.7890	78.90%
CYP1A2 inhibition	+	0.6065	60.65%
CYP2C8 inhibition	+	0.5806	58.06%
CYP inhibitory promiscuity	+	0.8149	81.49%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6582	65.82%
Eye corrosion	-	0.9909	99.09%
Eye irritation	-	0.9509	95.09%
Skin irritation	-	0.8311	83.11%
Skin corrosion	-	0.9387	93.87%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8850	88.50%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.5516	55.16%
skin sensitisation	-	0.8570	85.70%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.8634	86.34%
Acute Oral Toxicity (c)	III	0.7063	70.63%
Estrogen receptor binding	-	0.7513	75.13%
Androgen receptor binding	-	0.6508	65.08%
Thyroid receptor binding	-	0.6392	63.92%
Glucocorticoid receptor binding	-	0.7403	74.03%
Aromatase binding	-	0.7431	74.31%
PPAR gamma	-	0.6645	66.45%
Honey bee toxicity	-	0.9152	91.52%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5047	50.47%
Fish aquatic toxicity	+	0.8426	84.26%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.79%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.89%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.96%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.98%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.18%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.89%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.25%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.65%	96.95%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.19%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.04%	86.33%
CHEMBL2996	Q05655	Protein kinase C delta	81.55%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.67%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11244548
• LOTUS: LTS0164541
• wikiData: Q105252333