8,16-Dimethoxy-4,13-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7,10,15-hexaene

Details

• Internal ID: 28680215-2a10-44f3-a913-7841c5163f6d
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 8,16-dimethoxy-4,13-dioxa-2-azatetracyclo[7.7.0.03,7.011,15]hexadeca-1(9),2,5,7,10,15-hexaene
• InChI: InChI=1S/C15H13NO4/c1-17-13-9-3-4-20-15(9)16-12-10(13)5-8-6-19-7-11(8)14(12)18-2/h3-5H,6-7H2,1-2H3
• InChI Key: HUIORUKWHAETHC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₃NO₄
• Molecular Weight: 271.27 g/mol
• Exact Mass: 271.08445790 g/mol
• Topological Polar Surface Area (TPSA): 53.70 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 3.03
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9878	98.78%
Caco-2	+	0.7908	79.08%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5586	55.86%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9604	96.04%
OATP1B3 inhibitior	+	0.9551	95.51%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6309	63.09%
P-glycoprotein inhibitior	-	0.8547	85.47%
P-glycoprotein substrate	-	0.7776	77.76%
CYP3A4 substrate	-	0.5152	51.52%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7532	75.32%
CYP3A4 inhibition	+	0.6493	64.93%
CYP2C9 inhibition	-	0.7786	77.86%
CYP2C19 inhibition	-	0.5106	51.06%
CYP2D6 inhibition	-	0.8713	87.13%
CYP1A2 inhibition	+	0.9105	91.05%
CYP2C8 inhibition	-	0.6410	64.10%
CYP inhibitory promiscuity	+	0.7407	74.07%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.5798	57.98%
Eye corrosion	-	0.9881	98.81%
Eye irritation	-	0.7385	73.85%
Skin irritation	-	0.8367	83.67%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	+	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6949	69.49%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.7875	78.75%
skin sensitisation	-	0.8281	82.81%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5780	57.80%
Acute Oral Toxicity (c)	III	0.7287	72.87%
Estrogen receptor binding	+	0.7095	70.95%
Androgen receptor binding	+	0.6539	65.39%
Thyroid receptor binding	+	0.7300	73.00%
Glucocorticoid receptor binding	+	0.9039	90.39%
Aromatase binding	+	0.7540	75.40%
PPAR gamma	+	0.6584	65.84%
Honey bee toxicity	-	0.8481	84.81%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	-	0.5955	59.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	95.69%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.00%	91.11%
CHEMBL5747	Q92793	CREB-binding protein	92.25%	95.12%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.11%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.30%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.95%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.94%	85.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	89.11%	94.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.53%	96.00%
CHEMBL2535	P11166	Glucose transporter	84.03%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.40%	86.33%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.63%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.42%	95.83%

Plants that contains it

• Helietta apiculata

Cross-Links

• PubChem: 162877064
• LOTUS: LTS0058656
• wikiData: Q105033801