methyl (1S,3R,4S,11S,13S,14E)-3,4-dimethoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate

Details

• Internal ID: c0371131-684b-442d-823f-b6b60695ec1b
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: methyl (1S,3R,4S,11S,13S,14E)-3,4-dimethoxy-14-(2-methoxy-2-oxoethylidene)-9-azatetracyclo[7.5.0.01,6.011,13]tetradec-5-ene-13-carboxylate
• InChI: InChI=1S/C20H27NO6/c1-24-14-7-12-5-6-21-11-13-9-19(13,18(23)27-4)16(8-17(22)26-3)20(12,21)10-15(14)25-2/h7-8,13-15H,5-6,9-11H2,1-4H3/b16-8+/t13-,14+,15-,19+,20+/m1/s1
• InChI Key: TWOQSYSNLRYMRO-NTBYMNQISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₇NO₆
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.18383758 g/mol
• Topological Polar Surface Area (TPSA): 74.30 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9347	93.47%
Caco-2	+	0.7578	75.78%
Blood Brain Barrier	+	0.8250	82.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6856	68.56%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9200	92.00%
OATP1B3 inhibitior	+	0.9425	94.25%
MATE1 inhibitior	-	0.6809	68.09%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	+	0.6152	61.52%
P-glycoprotein inhibitior	-	0.4414	44.14%
P-glycoprotein substrate	+	0.5577	55.77%
CYP3A4 substrate	+	0.6528	65.28%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.7481	74.81%
CYP3A4 inhibition	-	0.8571	85.71%
CYP2C9 inhibition	-	0.9050	90.50%
CYP2C19 inhibition	-	0.9068	90.68%
CYP2D6 inhibition	-	0.8338	83.38%
CYP1A2 inhibition	-	0.8398	83.98%
CYP2C8 inhibition	-	0.7521	75.21%
CYP inhibitory promiscuity	-	0.9389	93.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.4376	43.76%
Eye corrosion	-	0.9859	98.59%
Eye irritation	-	0.9580	95.80%
Skin irritation	-	0.7398	73.98%
Skin corrosion	-	0.9229	92.29%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4798	47.98%
Micronuclear	+	0.5600	56.00%
Hepatotoxicity	+	0.6375	63.75%
skin sensitisation	-	0.8380	83.80%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.5866	58.66%
Estrogen receptor binding	+	0.7902	79.02%
Androgen receptor binding	+	0.6945	69.45%
Thyroid receptor binding	-	0.4875	48.75%
Glucocorticoid receptor binding	+	0.7872	78.72%
Aromatase binding	+	0.6484	64.84%
PPAR gamma	-	0.4858	48.58%
Honey bee toxicity	-	0.7525	75.25%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5800	58.00%
Fish aquatic toxicity	+	0.8504	85.04%

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	98.79%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	89.10%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.53%	91.11%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.04%	94.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.59%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.10%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.62%	91.19%
CHEMBL5028	O14672	ADAM10	81.95%	97.50%

Plants that contains it

• Didymocheton lenticellare

Cross-Links

• PubChem: 101664183
• LOTUS: LTS0120401
• wikiData: Q105265960