Methyl 4-hydroxy-3-methoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate

Details

• Internal ID: 4d459459-f588-49e9-82a8-84e70aaae41c
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: methyl 4-hydroxy-3-methoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate
• InChI: InChI=1S/C19H25NO6/c1-24-14-9-19-11(6-13(14)21)4-5-20(19)10-12-8-18(12,17(23)26-3)15(19)7-16(22)25-2/h6-7,12-14,21H,4-5,8-10H2,1-3H3
• InChI Key: HCPARCRYJHXALA-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₅NO₆
• Molecular Weight: 363.40 g/mol
• Exact Mass: 363.16818752 g/mol
• Topological Polar Surface Area (TPSA): 85.30 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): 0.43
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8990	89.90%
Caco-2	+	0.6571	65.71%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7278	72.78%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9266	92.66%
MATE1 inhibitior	-	0.9220	92.20%
OCT2 inhibitior	-	0.6521	65.21%
BSEP inhibitior	+	0.5714	57.14%
P-glycoprotein inhibitior	-	0.6087	60.87%
P-glycoprotein substrate	+	0.5619	56.19%
CYP3A4 substrate	+	0.6592	65.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7475	74.75%
CYP3A4 inhibition	-	0.8841	88.41%
CYP2C9 inhibition	-	0.8611	86.11%
CYP2C19 inhibition	-	0.9029	90.29%
CYP2D6 inhibition	-	0.8487	84.87%
CYP1A2 inhibition	-	0.8233	82.33%
CYP2C8 inhibition	-	0.7605	76.05%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Danger	0.4368	43.68%
Eye corrosion	-	0.9865	98.65%
Eye irritation	-	0.9702	97.02%
Skin irritation	-	0.7300	73.00%
Skin corrosion	-	0.9251	92.51%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5599	55.99%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.8547	85.47%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.6350	63.50%
Acute Oral Toxicity (c)	III	0.5183	51.83%
Estrogen receptor binding	+	0.7712	77.12%
Androgen receptor binding	+	0.6856	68.56%
Thyroid receptor binding	-	0.5579	55.79%
Glucocorticoid receptor binding	+	0.7781	77.81%
Aromatase binding	+	0.5543	55.43%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.7321	73.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.8377	83.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.54%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	94.07%	83.82%
CHEMBL2581	P07339	Cathepsin D	90.83%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.76%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.75%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.72%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.27%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.20%	85.14%
CHEMBL5028	O14672	ADAM10	81.69%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.42%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.38%	95.89%

Plants that contains it

• Didymocheton lenticellare

Cross-Links

• PubChem: 162869799
• LOTUS: LTS0001718
• wikiData: Q105025900