4,4,9-Trimethyl-3,12,14-trioxa-9-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),5,11(15),16-pentaen-8-one

Details

• Internal ID: 1f353ff0-7173-4b07-b83e-6dc57f9f0f9a
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Quinolones and derivatives > Pyranoquinolines
• IUPAC Name: 4,4,9-trimethyl-3,12,14-trioxa-9-azatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),5,11(15),16-pentaen-8-one
• InChI: InChI=1S/C16H15NO4/c1-16(2)7-6-10-13(21-16)9-4-5-11-14(20-8-19-11)12(9)17(3)15(10)18/h4-7H,8H2,1-3H3
• InChI Key: JFGUGBAWSLHRGF-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅NO₄
• Molecular Weight: 285.29 g/mol
• Exact Mass: 285.10010796 g/mol
• Topological Polar Surface Area (TPSA): 48.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.45
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9372	93.72%
Caco-2	+	0.8996	89.96%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4484	44.84%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9344	93.44%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.5731	57.31%
P-glycoprotein inhibitior	-	0.7531	75.31%
P-glycoprotein substrate	-	0.7453	74.53%
CYP3A4 substrate	+	0.5849	58.49%
CYP2C9 substrate	-	0.7951	79.51%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	+	0.5683	56.83%
CYP2C9 inhibition	-	0.7404	74.04%
CYP2C19 inhibition	+	0.5249	52.49%
CYP2D6 inhibition	-	0.8280	82.80%
CYP1A2 inhibition	+	0.7876	78.76%
CYP2C8 inhibition	-	0.9140	91.40%
CYP inhibitory promiscuity	+	0.7008	70.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4478	44.78%
Eye corrosion	-	0.9886	98.86%
Eye irritation	-	0.5750	57.50%
Skin irritation	-	0.8119	81.19%
Skin corrosion	-	0.9388	93.88%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7150	71.50%
Micronuclear	+	0.7074	70.74%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	-	0.8438	84.38%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6349	63.49%
Acute Oral Toxicity (c)	III	0.6772	67.72%
Estrogen receptor binding	+	0.8639	86.39%
Androgen receptor binding	+	0.6218	62.18%
Thyroid receptor binding	+	0.5967	59.67%
Glucocorticoid receptor binding	+	0.7709	77.09%
Aromatase binding	+	0.5921	59.21%
PPAR gamma	+	0.5470	54.70%
Honey bee toxicity	-	0.8463	84.63%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.6500	65.00%
Fish aquatic toxicity	+	0.8753	87.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	99.16%	96.77%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.49%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	92.98%	93.40%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.24%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.89%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.07%	94.00%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	83.99%	85.94%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	83.61%	85.30%

Plants that contains it

• Stauranthus perforatus
• Suregada glomerulata

Cross-Links

• PubChem: 163104545
• LOTUS: LTS0204783
• wikiData: Q104963993