Hachijodine B

Details

• Internal ID: b5ee0934-7d85-498c-910f-29b32b21e940
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives
• IUPAC Name: N-methoxy-3-methyl-12-pyridin-3-yldodecan-1-amine
• SMILES (Canonical): CC(CCCCCCCCCC1=CN=CC=C1)CCNOC
• SMILES (Isomeric): CC(CCCCCCCCCC1=CN=CC=C1)CCNOC
• InChI: InChI=1S/C19H34N2O/c1-18(14-16-21-22-2)11-8-6-4-3-5-7-9-12-19-13-10-15-20-17-19/h10,13,15,17-18,21H,3-9,11-12,14,16H2,1-2H3
• InChI Key: GVVDKXZZQLSDMG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄N₂O
• Molecular Weight: 306.50 g/mol
• Exact Mass: 306.267113712 g/mol
• Topological Polar Surface Area (TPSA): 34.20 Ų
• XlogP: 6.20
• Atomic LogP (AlogP): 4.92
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 14

Synonyms

• CHEMBL496070

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9796	97.96%
Caco-2	+	0.7479	74.79%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5128	51.28%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9398	93.98%
OATP1B3 inhibitior	+	0.9406	94.06%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5000	50.00%
BSEP inhibitior	+	0.8275	82.75%
P-glycoprotein inhibitior	-	0.7329	73.29%
P-glycoprotein substrate	+	0.6726	67.26%
CYP3A4 substrate	+	0.5466	54.66%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	-	0.7273	72.73%
CYP3A4 inhibition	-	0.6181	61.81%
CYP2C9 inhibition	-	0.7560	75.60%
CYP2C19 inhibition	-	0.6558	65.58%
CYP2D6 inhibition	-	0.7164	71.64%
CYP1A2 inhibition	-	0.6059	60.59%
CYP2C8 inhibition	-	0.6001	60.01%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7000	70.00%
Carcinogenicity (trinary)	Non-required	0.6080	60.80%
Eye corrosion	-	0.9274	92.74%
Eye irritation	-	0.9589	95.89%
Skin irritation	-	0.5957	59.57%
Skin corrosion	-	0.7530	75.30%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8960	89.60%
Micronuclear	-	0.7000	70.00%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.7652	76.52%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	-	0.5444	54.44%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6651	66.51%
Acute Oral Toxicity (c)	III	0.6327	63.27%
Estrogen receptor binding	+	0.6182	61.82%
Androgen receptor binding	-	0.8699	86.99%
Thyroid receptor binding	+	0.8345	83.45%
Glucocorticoid receptor binding	-	0.7094	70.94%
Aromatase binding	-	0.6049	60.49%
PPAR gamma	+	0.6479	64.79%
Honey bee toxicity	-	0.8981	89.81%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.7648	76.48%

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	96.75%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.56%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.46%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	92.09%	98.59%
CHEMBL3401	O75469	Pregnane X receptor	90.37%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	89.64%	97.79%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.54%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.09%	99.17%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.85%	92.88%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.21%	93.81%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.09%	96.25%
CHEMBL2885	P07451	Carbonic anhydrase III	84.39%	87.45%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.85%	94.00%
CHEMBL2535	P11166	Glucose transporter	82.98%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.09%	96.00%
CHEMBL3038469	P24941	CDK2/Cyclin A	80.72%	91.38%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10063777
• LOTUS: LTS0047950
• wikiData: Q105021773