3-Norzoanthoxanthin

Details

• Internal ID: a72ac76a-cb43-40c5-bc11-c3dc980edee1
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines
• IUPAC Name: 5-N,5-N,2-trimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine
• InChI: InChI=1S/C12H14N6/c1-6-9-7(14-11(13)16-9)4-5-8-10(6)17-12(15-8)18(2)3/h4-5H,1-3H3,(H3,13,14,16)
• InChI Key: NSYIAXVMZBXXKF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄N₆
• Molecular Weight: 242.28 g/mol
• Exact Mass: 242.12799447 g/mol
• Topological Polar Surface Area (TPSA): 83.70 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): 1.41
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• 53941-25-6
• 5-N,5-N,2-Trimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine
• DTXSID70202231
• 1H-Cyclohepta(1,2-d:4,5-d')diimidazole-2,6-diamine, N6,N6,4-trimethyl-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9918	99.18%
Caco-2	-	0.5262	52.62%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.6498	64.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9506	95.06%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.7450	74.50%
P-glycoprotein inhibitior	-	0.9489	94.89%
P-glycoprotein substrate	-	0.5976	59.76%
CYP3A4 substrate	-	0.5400	54.00%
CYP2C9 substrate	-	0.8173	81.73%
CYP2D6 substrate	-	0.8673	86.73%
CYP3A4 inhibition	-	0.6145	61.45%
CYP2C9 inhibition	-	0.8045	80.45%
CYP2C19 inhibition	-	0.7602	76.02%
CYP2D6 inhibition	-	0.7999	79.99%
CYP1A2 inhibition	+	0.6354	63.54%
CYP2C8 inhibition	-	0.8595	85.95%
CYP inhibitory promiscuity	-	0.8078	80.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Danger	0.4575	45.75%
Eye corrosion	-	0.9824	98.24%
Eye irritation	-	0.8188	81.88%
Skin irritation	-	0.6636	66.36%
Skin corrosion	-	0.8499	84.99%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6590	65.90%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8574	85.74%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6064	60.64%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	+	0.7603	76.03%
Androgen receptor binding	+	0.5334	53.34%
Thyroid receptor binding	+	0.7348	73.48%
Glucocorticoid receptor binding	+	0.8181	81.81%
Aromatase binding	+	0.8532	85.32%
PPAR gamma	-	0.6864	68.64%
Honey bee toxicity	-	0.9490	94.90%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	-	0.7238	72.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2828	P48730	Casein kinase I delta	93.13%	93.08%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	92.92%	95.48%
CHEMBL2581	P07339	Cathepsin D	86.55%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.09%	93.10%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.95%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.39%	93.65%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.26%	85.30%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.95%	96.67%
CHEMBL4937	P49674	Casein kinase I epsilon	82.92%	92.71%
CHEMBL1781	P11387	DNA topoisomerase I	82.13%	97.00%
CHEMBL3902	P09211	Glutathione S-transferase Pi	81.74%	93.81%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.95%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.44%	96.21%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 150305
• LOTUS: LTS0253953
• wikiData: Q83075505