(1R,2S,6S,9S)-2-methyl-7-oxo-8-aza-2-azoniatricyclo[6.4.0.02,6]dodecane-9-carboxylate

Details

• Internal ID: 6e52389b-da82-4a64-90f0-c723b73759c2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: (1R,2S,6S,9S)-2-methyl-7-oxo-8-aza-2-azoniatricyclo[6.4.0.02,6]dodecane-9-carboxylate
• InChI: InChI=1S/C12H18N2O3/c1-14-7-3-5-9(14)11(15)13-8(12(16)17)4-2-6-10(13)14/h8-10H,2-7H2,1H3/t8-,9-,10+,14-/m0/s1
• InChI Key: LEWGEDTVGDPLGM-RZGXBDKHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈N₂O₃
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.13174244 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): -0.93
• H-Bond Acceptor: 3
• 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	-	0.6868	68.68%
Caco-2	+	0.8364	83.64%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Lysosomes	0.5018	50.18%
OATP2B1 inhibitior	-	0.8574	85.74%
OATP1B1 inhibitior	+	0.9102	91.02%
OATP1B3 inhibitior	+	0.9401	94.01%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.9616	96.16%
P-glycoprotein inhibitior	-	0.9624	96.24%
P-glycoprotein substrate	-	0.9245	92.45%
CYP3A4 substrate	-	0.5144	51.44%
CYP2C9 substrate	-	0.7861	78.61%
CYP2D6 substrate	-	0.8631	86.31%
CYP3A4 inhibition	-	0.9942	99.42%
CYP2C9 inhibition	-	0.8867	88.67%
CYP2C19 inhibition	-	0.8384	83.84%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.7790	77.90%
CYP2C8 inhibition	-	0.9518	95.18%
CYP inhibitory promiscuity	-	0.9839	98.39%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6948	69.48%
Eye corrosion	-	0.9785	97.85%
Eye irritation	-	0.5101	51.01%
Skin irritation	-	0.7571	75.71%
Skin corrosion	-	0.9021	90.21%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8248	82.48%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.7676	76.76%
skin sensitisation	-	0.8761	87.61%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.5869	58.69%
Acute Oral Toxicity (c)	III	0.6161	61.61%
Estrogen receptor binding	-	0.6517	65.17%
Androgen receptor binding	-	0.4880	48.80%
Thyroid receptor binding	-	0.6570	65.70%
Glucocorticoid receptor binding	+	0.5807	58.07%
Aromatase binding	-	0.8301	83.01%
PPAR gamma	-	0.7827	78.27%
Honey bee toxicity	-	0.9499	94.99%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.4733	47.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.32%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.70%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.37%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.03%	99.23%
CHEMBL2581	P07339	Cathepsin D	87.55%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.90%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.79%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.38%	97.09%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 11379412
• NPASS: NPC104608