(1R,7S,9R,11S,13S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one

Details

• Internal ID: ade0c6ef-023d-4b66-afad-4b1ddb0f41cc
• Taxonomy: Organoheterocyclic compounds > Quinolizidines
• IUPAC Name: (1R,7S,9R,11S,13S)-11-methyl-17-oxido-2-aza-17-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-3-one
• SMILES (Canonical): CC1CC2CCCC3[N+]2(C(C1)CC4N3C(=O)CCC4)[O-]
• SMILES (Isomeric): C[C@H]1C[C@@H]2CCC[C@H]3[N+]2([C@H](C1)C[C@H]4N3C(=O)CCC4)[O-]
• InChI: InChI=1S/C16H26N2O2/c1-11-8-13-5-3-6-15-17-12(4-2-7-16(17)19)10-14(9-11)18(13,15)20/h11-15H,2-10H2,1H3/t11-,12-,13-,14+,15+,18?/m0/s1
• InChI Key: MQPBZRMOAZLBEO-IOBQICFRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₆N₂O₂
• Molecular Weight: 278.39 g/mol
• Exact Mass: 278.199428076 g/mol
• Topological Polar Surface Area (TPSA): 38.40 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.76
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8187	81.87%
Caco-2	+	0.7199	71.99%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.4402	44.02%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8994	89.94%
OATP1B3 inhibitior	+	0.9405	94.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.5322	53.22%
BSEP inhibitior	-	0.8115	81.15%
P-glycoprotein inhibitior	-	0.9116	91.16%
P-glycoprotein substrate	-	0.7729	77.29%
CYP3A4 substrate	+	0.5802	58.02%
CYP2C9 substrate	+	0.6077	60.77%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.8472	84.72%
CYP2C9 inhibition	-	0.7833	78.33%
CYP2C19 inhibition	-	0.6986	69.86%
CYP2D6 inhibition	-	0.9121	91.21%
CYP1A2 inhibition	-	0.7412	74.12%
CYP2C8 inhibition	-	0.9011	90.11%
CYP inhibitory promiscuity	-	0.8220	82.20%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5227	52.27%
Eye corrosion	-	0.9728	97.28%
Eye irritation	+	0.6785	67.85%
Skin irritation	-	0.7510	75.10%
Skin corrosion	-	0.8948	89.48%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7029	70.29%
Micronuclear	+	0.6600	66.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.8229	82.29%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.5610	56.10%
Acute Oral Toxicity (c)	III	0.6164	61.64%
Estrogen receptor binding	-	0.6588	65.88%
Androgen receptor binding	-	0.5923	59.23%
Thyroid receptor binding	+	0.5271	52.71%
Glucocorticoid receptor binding	+	0.5712	57.12%
Aromatase binding	-	0.5713	57.13%
PPAR gamma	-	0.6947	69.47%
Honey bee toxicity	-	0.8785	87.85%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	-	0.7648	76.48%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.32%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.44%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.07%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.03%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.92%	98.95%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	85.58%	98.46%
CHEMBL1978	P11511	Cytochrome P450 19A1	84.88%	91.76%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.41%	99.23%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.41%	94.66%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.16%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.58%	96.09%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	80.33%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.29%	93.40%

Plants that contains it

• Lycopodiella cernua

Cross-Links

• PubChem: 9970802
• LOTUS: LTS0252213
• wikiData: Q105170153