6,7,8,13-Tetramethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene

Details

• Internal ID: 4c7688b6-292f-4a4d-a251-b1c05e6084ab
• Taxonomy: Alkaloids and derivatives > 1-azafluoranthenes
• IUPAC Name: 6,7,8,13-tetramethoxy-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
• InChI: InChI=1S/C19H17NO4/c1-21-10-5-6-11-13(9-10)16-14-12(7-8-20-16)17(22-2)19(24-4)18(23-3)15(11)14/h5-9H,1-4H3
• InChI Key: NEFBDVHXWZXSMU-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₇NO₄
• Molecular Weight: 323.30 g/mol
• Exact Mass: 323.11575802 g/mol
• Topological Polar Surface Area (TPSA): 49.80 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9934	99.34%
Caco-2	+	0.7958	79.58%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4382	43.82%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9442	94.42%
OATP1B3 inhibitior	+	0.9811	98.11%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7268	72.68%
P-glycoprotein inhibitior	-	0.7297	72.97%
P-glycoprotein substrate	-	0.6845	68.45%
CYP3A4 substrate	+	0.5552	55.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.3777	37.77%
CYP3A4 inhibition	+	0.7048	70.48%
CYP2C9 inhibition	-	0.9157	91.57%
CYP2C19 inhibition	+	0.6968	69.68%
CYP2D6 inhibition	+	0.5000	50.00%
CYP1A2 inhibition	+	0.9546	95.46%
CYP2C8 inhibition	+	0.7207	72.07%
CYP inhibitory promiscuity	+	0.7948	79.48%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.5240	52.40%
Eye corrosion	-	0.9900	99.00%
Eye irritation	+	0.6329	63.29%
Skin irritation	-	0.8281	82.81%
Skin corrosion	-	0.9781	97.81%
Ames mutagenesis	+	0.8400	84.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3604	36.04%
Micronuclear	+	0.6559	65.59%
Hepatotoxicity	+	0.6324	63.24%
skin sensitisation	-	0.9299	92.99%
Respiratory toxicity	-	0.6556	65.56%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7539	75.39%
Acute Oral Toxicity (c)	II	0.6215	62.15%
Estrogen receptor binding	+	0.9114	91.14%
Androgen receptor binding	+	0.7144	71.44%
Thyroid receptor binding	+	0.8738	87.38%
Glucocorticoid receptor binding	+	0.8975	89.75%
Aromatase binding	+	0.8757	87.57%
PPAR gamma	+	0.5638	56.38%
Honey bee toxicity	-	0.9094	90.94%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.7700	77.00%
Fish aquatic toxicity	-	0.4832	48.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1907	P15144	Aminopeptidase N	94.41%	93.31%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.82%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.71%	94.00%
CHEMBL5747	Q92793	CREB-binding protein	93.69%	95.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.69%	96.09%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	92.29%	85.30%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.90%	97.53%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.81%	99.15%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	90.28%	96.67%
CHEMBL1951	P21397	Monoamine oxidase A	89.90%	91.49%
CHEMBL4208	P20618	Proteasome component C5	89.24%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.19%	86.33%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	88.91%	94.03%
CHEMBL2535	P11166	Glucose transporter	88.88%	98.75%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	88.50%	93.24%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	88.02%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.81%	96.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.23%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	86.13%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL4355	O14976	Serine/threonine-protein kinase GAK	84.33%	89.32%
CHEMBL3492	P49721	Proteasome Macropain subunit	84.12%	90.24%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.95%	99.17%
CHEMBL240	Q12809	HERG	83.20%	89.76%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	82.52%	80.96%
CHEMBL2056	P21728	Dopamine D1 receptor	82.41%	91.00%
CHEMBL5014	O43353	Serine/threonine-protein kinase RIPK2	80.80%	86.79%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.79%	95.78%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	80.59%	94.80%

Plants that contains it

• Abuta rufescens

Cross-Links

• PubChem: 12315105
• LOTUS: LTS0192923
• wikiData: Q105177871