(6,9,10-Trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5,11-trien-8-yl) 2-methylprop-2-enoate

Details

• Internal ID: 06a22094-a1b5-4e20-bf22-92fb2e0217f6
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: (6,9,10-trimethyl-2-oxo-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradeca-3(7),5,11-trien-8-yl) 2-methylprop-2-enoate
• InChI: InChI=1S/C19H20O5/c1-9(2)17(21)23-16-13-10(3)8-22-14(13)15(20)19-12(24-19)7-6-11(4)18(16,19)5/h6-8,11-12,16H,1H2,2-5H3
• InChI Key: GCSCOZFAGAICKH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₅
• Molecular Weight: 328.40 g/mol
• Exact Mass: 328.13107373 g/mol
• Topological Polar Surface Area (TPSA): 69.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.29
• 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	+	0.9905	99.05%
Caco-2	+	0.6208	62.08%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8911	89.11%
OATP1B3 inhibitior	+	0.9080	90.80%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5000	50.00%
P-glycoprotein inhibitior	-	0.5217	52.17%
P-glycoprotein substrate	-	0.7151	71.51%
CYP3A4 substrate	+	0.6537	65.37%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	+	0.7320	73.20%
CYP2C9 inhibition	-	0.8062	80.62%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.9196	91.96%
CYP1A2 inhibition	-	0.7116	71.16%
CYP2C8 inhibition	+	0.4848	48.48%
CYP inhibitory promiscuity	+	0.6989	69.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9343	93.43%
Carcinogenicity (trinary)	Non-required	0.4210	42.10%
Eye corrosion	-	0.9781	97.81%
Eye irritation	-	0.9018	90.18%
Skin irritation	-	0.7315	73.15%
Skin corrosion	-	0.9393	93.93%
Ames mutagenesis	+	0.5546	55.46%
Human Ether-a-go-go-Related Gene inhibition	+	0.6494	64.94%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	+	0.6941	69.41%
skin sensitisation	-	0.5884	58.84%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.4731	47.31%
Acute Oral Toxicity (c)	III	0.3955	39.55%
Estrogen receptor binding	+	0.8046	80.46%
Androgen receptor binding	+	0.6471	64.71%
Thyroid receptor binding	+	0.6063	60.63%
Glucocorticoid receptor binding	-	0.4682	46.82%
Aromatase binding	+	0.6391	63.91%
PPAR gamma	+	0.7405	74.05%
Honey bee toxicity	-	0.5747	57.47%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.9963	99.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.11%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.34%	83.82%
CHEMBL1951	P21397	Monoamine oxidase A	90.26%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.73%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.01%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.51%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.22%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.20%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.57%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	80.50%	91.19%

Plants that contains it

• Senecio mauricei

Cross-Links

• PubChem: 163088905
• LOTUS: LTS0231027
• wikiData: Q105006434