(10Z,26Z,42Z)-1,17,33-triazoniatetracyclo[43.3.1.113,17.129,33]henpentaconta-1(48),10,13(51),14,16,26,29(50),30,32,42,45(49),46-dodecaene

Details

• Internal ID: 7c3af97b-e73d-4e2f-8d7b-60d45132741c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives
• IUPAC Name: (10Z,26Z,42Z)-1,17,33-triazoniatetracyclo[43.3.1.113,17.129,33]henpentaconta-1(48),10,13(51),14,16,26,29(50),30,32,42,45(49),46-dodecaene
• SMILES (Canonical): C1CCCC[N+]2=CC=CC(=C2)CC=CCCCCCCCC[N+]3=CC=CC(=C3)CC=CCCCCCCCC[N+]4=CC=CC(=C4)CC=CCCC1
• SMILES (Isomeric): C1CCC/C=C\CC2=C[N+](=CC=C2)CCCCCCCC/C=C\CC3=C[N+](=CC=C3)CCCCCCCC/C=C\CC4=C[N+](=CC=C4)CCCC1
• InChI: InChI=1S/C48H72N3/c1-4-10-16-22-31-46-34-28-41-50(43-46)38-26-20-14-8-3-6-12-18-24-33-48-36-30-42-51(45-48)39-27-21-15-9-2-5-11-17-23-32-47-35-29-40-49(44-47)37-25-19-13-7-1/h16-18,22-24,28-30,34-36,40-45H,1-15,19-21,25-27,31-33,37-39H2/q+3/b22-16-,23-17-,24-18-
• InChI Key: RBUNLETXDKVEJY-GVDXQGQHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₂N₃+₃
• Molecular Weight: 691.10 g/mol
• Exact Mass: 690.57262431 g/mol
• Topological Polar Surface Area (TPSA): 11.60 Ų
• XlogP: 14.70
• Atomic LogP (AlogP): 11.45
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8077	80.77%
Caco-2	-	0.8178	81.78%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6356	63.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9379	93.79%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	+	0.7500	75.00%
BSEP inhibitior	+	0.9337	93.37%
P-glycoprotein inhibitior	+	0.7999	79.99%
P-glycoprotein substrate	-	0.9403	94.03%
CYP3A4 substrate	-	0.6049	60.49%
CYP2C9 substrate	+	0.5979	59.79%
CYP2D6 substrate	-	0.7734	77.34%
CYP3A4 inhibition	-	0.8774	87.74%
CYP2C9 inhibition	-	0.8357	83.57%
CYP2C19 inhibition	-	0.9096	90.96%
CYP2D6 inhibition	-	0.6903	69.03%
CYP1A2 inhibition	-	0.7132	71.32%
CYP2C8 inhibition	-	0.7584	75.84%
CYP inhibitory promiscuity	+	0.6179	61.79%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6422	64.22%
Eye corrosion	-	0.8395	83.95%
Eye irritation	-	0.8473	84.73%
Skin irritation	+	0.6918	69.18%
Skin corrosion	-	0.8248	82.48%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3667	36.67%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6106	61.06%
skin sensitisation	-	0.8596	85.96%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.5704	57.04%
Acute Oral Toxicity (c)	III	0.4602	46.02%
Estrogen receptor binding	+	0.8032	80.32%
Androgen receptor binding	+	0.6699	66.99%
Thyroid receptor binding	+	0.6478	64.78%
Glucocorticoid receptor binding	-	0.5086	50.86%
Aromatase binding	+	0.6396	63.96%
PPAR gamma	+	0.6795	67.95%
Honey bee toxicity	-	0.9061	90.61%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7300	73.00%
Fish aquatic toxicity	+	0.7327	73.27%

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	90.71%	95.56%
CHEMBL2581	P07339	Cathepsin D	85.37%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.06%	91.11%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	81.83%	92.17%
CHEMBL3902	P09211	Glutathione S-transferase Pi	80.85%	93.81%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 25227563
• LOTUS: LTS0093443
• wikiData: Q105233359