10-Methoxy-3,3,4-trimethyl-5,14-dioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,12,15-hexaene

Details

• Internal ID: 299e93ec-a4b3-4b78-83b2-08114e2dccb1
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Furanoquinolines
• IUPAC Name: 10-methoxy-3,3,4-trimethyl-5,14-dioxa-16-azatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),7,10,12,15-hexaene
• InChI: InChI=1S/C17H17NO3/c1-9-17(2,3)13-12(21-9)6-5-10-14(13)18-16-11(7-8-20-16)15(10)19-4/h5-9H,1-4H3
• InChI Key: CFPPIGZGZBOIBI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₇NO₃
• Molecular Weight: 283.32 g/mol
• Exact Mass: 283.12084340 g/mol
• Topological Polar Surface Area (TPSA): 44.50 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.05
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 1

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	+	0.8156	81.56%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7094	70.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9298	92.98%
OATP1B3 inhibitior	+	0.9705	97.05%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6239	62.39%
P-glycoprotein inhibitior	-	0.7974	79.74%
P-glycoprotein substrate	-	0.7392	73.92%
CYP3A4 substrate	+	0.5676	56.76%
CYP2C9 substrate	-	0.8120	81.20%
CYP2D6 substrate	-	0.7059	70.59%
CYP3A4 inhibition	-	0.7517	75.17%
CYP2C9 inhibition	-	0.7447	74.47%
CYP2C19 inhibition	+	0.5354	53.54%
CYP2D6 inhibition	-	0.8911	89.11%
CYP1A2 inhibition	+	0.9206	92.06%
CYP2C8 inhibition	-	0.5630	56.30%
CYP inhibitory promiscuity	+	0.6501	65.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.4345	43.45%
Eye corrosion	-	0.9891	98.91%
Eye irritation	-	0.7521	75.21%
Skin irritation	-	0.8376	83.76%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8745	87.45%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.8410	84.10%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5266	52.66%
Acute Oral Toxicity (c)	III	0.5444	54.44%
Estrogen receptor binding	+	0.8500	85.00%
Androgen receptor binding	+	0.6480	64.80%
Thyroid receptor binding	+	0.8116	81.16%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.8785	87.85%
PPAR gamma	+	0.7912	79.12%
Honey bee toxicity	-	0.8663	86.63%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	-	0.4168	41.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.65%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.57%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.91%	94.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	91.91%	94.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.27%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.21%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.21%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.87%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.73%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.80%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.07%	89.00%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 10085229
• LOTUS: LTS0228919
• wikiData: Q104956861