Furomegistine II

Details

• Internal ID: a63cee33-7d67-4afb-9bcd-fdcd3046951c
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Pyridinecarboxylic acids and derivatives > Pyridinecarboxylic acids
• IUPAC Name: methyl 2-(8,10-dimethoxy-12-oxo-4,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)acetate
• SMILES (Canonical): COC1=C2C=COC2=NC3=C1C(OC3=O)(CC(=O)OC)OC
• SMILES (Isomeric): COC1=C2C=COC2=NC3=C1C(OC3=O)(CC(=O)OC)OC
• InChI: InChI=1S/C14H13NO7/c1-18-8(16)6-14(20-3)9-10(13(17)22-14)15-12-7(4-5-21-12)11(9)19-2/h4-5H,6H2,1-3H3
• InChI Key: FPEQNAFKRZGYPH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₃NO₇
• Molecular Weight: 307.25 g/mol
• Exact Mass: 307.06920175 g/mol
• Topological Polar Surface Area (TPSA): 97.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.37
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

• Methyl 2-(8,10-dimethoxy-12-oxo-4,11-dioxa-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraen-10-yl)acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9543	95.43%
Caco-2	+	0.5117	51.17%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Mitochondria	0.6232	62.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9290	92.90%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7542	75.42%
P-glycoprotein inhibitior	-	0.8091	80.91%
P-glycoprotein substrate	-	0.7414	74.14%
CYP3A4 substrate	+	0.5459	54.59%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8263	82.63%
CYP3A4 inhibition	-	0.7999	79.99%
CYP2C9 inhibition	-	0.8966	89.66%
CYP2C19 inhibition	-	0.8922	89.22%
CYP2D6 inhibition	-	0.9582	95.82%
CYP1A2 inhibition	+	0.5468	54.68%
CYP2C8 inhibition	-	0.5877	58.77%
CYP inhibitory promiscuity	-	0.7569	75.69%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5821	58.21%
Eye corrosion	-	0.9863	98.63%
Eye irritation	-	0.8211	82.11%
Skin irritation	-	0.8325	83.25%
Skin corrosion	-	0.9554	95.54%
Ames mutagenesis	+	0.5046	50.46%
Human Ether-a-go-go-Related Gene inhibition	-	0.5517	55.17%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	+	0.6676	66.76%
skin sensitisation	-	0.8609	86.09%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5127	51.27%
Acute Oral Toxicity (c)	III	0.5476	54.76%
Estrogen receptor binding	+	0.7107	71.07%
Androgen receptor binding	+	0.6038	60.38%
Thyroid receptor binding	+	0.5760	57.60%
Glucocorticoid receptor binding	+	0.7954	79.54%
Aromatase binding	+	0.6270	62.70%
PPAR gamma	+	0.6525	65.25%
Honey bee toxicity	-	0.9183	91.83%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.5119	51.19%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	98.19%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.87%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.60%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.45%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.39%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.55%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.05%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.08%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	85.17%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.72%	94.45%
CHEMBL2581	P07339	Cathepsin D	84.31%	98.95%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.73%	96.67%

Plants that contains it

• Sarcomelicope megistophylla

Cross-Links

• PubChem: 9972474
• LOTUS: LTS0239113
• wikiData: Q104999138