Neooncinotine

Details

• Internal ID: d7a22fb9-8055-4741-9c22-fd4bc6301e04
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (18R)-6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
• SMILES (Canonical): C1CCCCCC(=O)N(CCCCN2CCCCC2CCCC1)CCCN
• SMILES (Isomeric): C1CCCCCC(=O)N(CCCCN2CCCC[C@H]2CCCC1)CCCN
• InChI: InChI=1S/C23H45N3O/c24-17-13-21-26-20-12-11-19-25-18-10-9-15-22(25)14-7-5-3-1-2-4-6-8-16-23(26)27/h22H,1-21,24H2/t22-/m1/s1
• InChI Key: HDBGIAZFRILRHP-JOCHJYFZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₄₅N₃O
• Molecular Weight: 379.60 g/mol
• Exact Mass: 379.35626307 g/mol
• Topological Polar Surface Area (TPSA): 49.60 Ų
• XlogP: 4.80
• Atomic LogP (AlogP): 4.71
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• 53602-28-1
• (18R)-6-(3-aminopropyl)-1,6-diazabicyclo[16.4.0]docosan-7-one
• 2H-Pyrido(1,2-f)(1,6)diazacyclooctadecin-11(6H)-one, 10-(3-aminopropyl)octadecahydro-, (R)-
• 2H-Pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-one, 10-(3-aminopropyl)octadecahydro-, (R)-
• DTXSID50201823
• HDBGIAZFRILRHP-JOCHJYFZSA-N
• 10-(3-Aminopropyl)octadecahydro-2H-pyrido[1,2-f][1,6]diazacyclooctadecin-11(6H)-one #

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9874	98.74%
Caco-2	-	0.7047	70.47%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Lysosomes	0.5746	57.46%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9601	96.01%
OATP1B3 inhibitior	+	0.9473	94.73%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.5260	52.60%
P-glycoprotein inhibitior	-	0.8852	88.52%
P-glycoprotein substrate	-	0.6390	63.90%
CYP3A4 substrate	+	0.5076	50.76%
CYP2C9 substrate	-	0.8149	81.49%
CYP2D6 substrate	+	0.4479	44.79%
CYP3A4 inhibition	-	0.9891	98.91%
CYP2C9 inhibition	-	0.9625	96.25%
CYP2C19 inhibition	-	0.9449	94.49%
CYP2D6 inhibition	-	0.7019	70.19%
CYP1A2 inhibition	-	0.9110	91.10%
CYP2C8 inhibition	-	0.9486	94.86%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6297	62.97%
Eye corrosion	-	0.8870	88.70%
Eye irritation	-	0.5769	57.69%
Skin irritation	-	0.6267	62.67%
Skin corrosion	-	0.7798	77.98%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6005	60.05%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.9041	90.41%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6706	67.06%
Acute Oral Toxicity (c)	III	0.6890	68.90%
Estrogen receptor binding	-	0.6499	64.99%
Androgen receptor binding	-	0.5893	58.93%
Thyroid receptor binding	-	0.6079	60.79%
Glucocorticoid receptor binding	-	0.6289	62.89%
Aromatase binding	-	0.6331	63.31%
PPAR gamma	-	0.6610	66.10%
Honey bee toxicity	-	0.9578	95.78%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.9823	98.23%

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	94.18%	95.56%
CHEMBL3012	Q13946	Phosphodiesterase 7A	91.97%	99.29%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.80%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.52%	90.71%
CHEMBL2581	P07339	Cathepsin D	91.48%	98.95%
CHEMBL3384	Q16512	Protein kinase N1	91.21%	80.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	89.43%	91.76%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.35%	95.89%
CHEMBL4895	P30530	Tyrosine-protein kinase receptor UFO	89.12%	90.95%
CHEMBL4581	P52732	Kinesin-like protein 1	89.00%	93.18%
CHEMBL264	Q9Y5N1	Histamine H3 receptor	88.81%	91.43%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	88.35%	94.78%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.05%	96.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.90%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	85.52%	100.00%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.77%	99.18%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.73%	97.09%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.71%	83.14%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	83.77%	95.27%
CHEMBL217	P14416	Dopamine D2 receptor	83.46%	95.62%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.43%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.09%	95.83%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.99%	94.45%
CHEMBL4835	P00338	L-lactate dehydrogenase A chain	82.91%	95.34%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.36%	93.04%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.93%	96.03%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.87%	98.46%
CHEMBL3023	Q9NRA0	Sphingosine kinase 2	81.04%	95.61%
CHEMBL2916	O14746	Telomerase reverse transcriptase	80.81%	90.00%

Plants that contains it

• Oncinotis tenuiloba

Cross-Links

• PubChem: 6452858
• LOTUS: LTS0248468
• wikiData: Q83075045