Parazoanthoxanthin A

Details

• Internal ID: e4f9a598-c71d-4da1-a3de-483e474daae1
• Taxonomy: Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > Aminoimidazoles
• IUPAC Name: 2-methyl-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/C10H10N6/c1-4-7-5(13-9(11)15-7)2-3-6-8(4)16-10(12)14-6/h2-3H,1H3,(H2,11,13,15)(H3,12,14,16)
• InChI Key: SHHMMSFAIOQFON-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀N₆
• Molecular Weight: 214.23 g/mol
• Exact Mass: 214.09669434 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 0.93
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 0

Synonyms

• 53823-11-3
• NSC282147
• DTXSID70314368
• SHHMMSFAIOQFON-UHFFFAOYSA-N
• 1H-Cyclohepta[1,2-d:4,5-d']diimidazole-2,6-diamine, 4-methyl-
• NSC-282147

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9968	99.68%
Caco-2	+	0.5192	51.92%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5750	57.50%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9612	96.12%
OATP1B3 inhibitior	+	0.9497	94.97%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7508	75.08%
P-glycoprotein inhibitior	-	0.9733	97.33%
P-glycoprotein substrate	-	0.7695	76.95%
CYP3A4 substrate	-	0.6121	61.21%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8659	86.59%
CYP3A4 inhibition	-	0.9144	91.44%
CYP2C9 inhibition	-	0.9365	93.65%
CYP2C19 inhibition	-	0.9424	94.24%
CYP2D6 inhibition	-	0.9558	95.58%
CYP1A2 inhibition	+	0.5115	51.15%
CYP2C8 inhibition	-	0.8000	80.00%
CYP inhibitory promiscuity	-	0.9204	92.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Danger	0.3937	39.37%
Eye corrosion	-	0.9820	98.20%
Eye irritation	+	0.5279	52.79%
Skin irritation	-	0.6487	64.87%
Skin corrosion	-	0.8953	89.53%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7564	75.64%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.9086	90.86%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5348	53.48%
Acute Oral Toxicity (c)	III	0.7745	77.45%
Estrogen receptor binding	+	0.6826	68.26%
Androgen receptor binding	+	0.5289	52.89%
Thyroid receptor binding	+	0.6440	64.40%
Glucocorticoid receptor binding	+	0.7463	74.63%
Aromatase binding	+	0.7981	79.81%
PPAR gamma	-	0.5553	55.53%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6700	67.00%
Fish aquatic toxicity	-	0.7657	76.57%

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	90.27%	93.08%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	89.20%	95.48%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.01%	94.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.72%	96.21%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.41%	85.30%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.97%	93.65%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.49%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.43%	94.45%
CHEMBL2581	P07339	Cathepsin D	80.21%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 323259
• LOTUS: LTS0019866
• wikiData: Q82066163