[(1S,4S,5S,6S,9S)-6-methyl-2,8-dioxo-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-5-yl] acetate

Details

• Internal ID: 5c513081-89b3-48e0-96b9-ff1425a725cc
• Taxonomy: Organoheterocyclic compounds > Azaspirodecane derivatives
• IUPAC Name: [(1S,4S,5S,6S,9S)-6-methyl-2,8-dioxo-13-azatetracyclo[11.3.1.01,9.04,9]heptadecan-5-yl] acetate
• SMILES (Canonical): CC1CC(=O)C23CCCN4CCCC2(C4)C(=O)CC3C1OC(=O)C
• SMILES (Isomeric): C[C@H]1CC(=O)[C@]23CCCN4CCC[C@]2(C4)C(=O)C[C@@H]3[C@H]1OC(=O)C
• InChI: InChI=1S/C19H27NO4/c1-12-9-16(23)19-6-4-8-20-7-3-5-18(19,11-20)15(22)10-14(19)17(12)24-13(2)21/h12,14,17H,3-11H2,1-2H3/t12-,14+,17-,18-,19+/m0/s1
• InChI Key: MHLRCIPNSYRBQZ-YIBUMMLISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₄
• Molecular Weight: 333.40 g/mol
• Exact Mass: 333.19400834 g/mol
• Topological Polar Surface Area (TPSA): 63.70 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.98
• H-Bond Acceptor: 5
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8347	83.47%
Caco-2	+	0.6826	68.26%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5154	51.54%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.9103	91.03%
OATP1B3 inhibitior	+	0.9493	94.93%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.5189	51.89%
P-glycoprotein inhibitior	-	0.6152	61.52%
P-glycoprotein substrate	-	0.8021	80.21%
CYP3A4 substrate	+	0.6320	63.20%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.6925	69.25%
CYP3A4 inhibition	+	0.5183	51.83%
CYP2C9 inhibition	-	0.9016	90.16%
CYP2C19 inhibition	-	0.9202	92.02%
CYP2D6 inhibition	-	0.7725	77.25%
CYP1A2 inhibition	-	0.8557	85.57%
CYP2C8 inhibition	-	0.9139	91.39%
CYP inhibitory promiscuity	-	0.9304	93.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.6147	61.47%
Eye corrosion	-	0.9866	98.66%
Eye irritation	-	0.9357	93.57%
Skin irritation	-	0.7477	74.77%
Skin corrosion	-	0.9165	91.65%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5295	52.95%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6465	64.65%
skin sensitisation	-	0.8540	85.40%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5311	53.11%
Acute Oral Toxicity (c)	III	0.6598	65.98%
Estrogen receptor binding	+	0.6977	69.77%
Androgen receptor binding	+	0.6295	62.95%
Thyroid receptor binding	+	0.5564	55.64%
Glucocorticoid receptor binding	-	0.5502	55.02%
Aromatase binding	-	0.5983	59.83%
PPAR gamma	-	0.7420	74.20%
Honey bee toxicity	-	0.8098	80.98%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5650	56.50%
Fish aquatic toxicity	+	0.7173	71.73%

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	96.84%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.61%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.55%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.13%	97.25%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.73%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.66%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.70%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.00%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.04%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.73%	93.04%
CHEMBL4040	P28482	MAP kinase ERK2	80.67%	83.82%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.22%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.16%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101961407
• LOTUS: LTS0189416
• wikiData: Q105163866