Lannotinidine B

Details

• Internal ID: 9b2df035-ffc9-4d0d-b98a-694c09576336
• Taxonomy: Organoheterocyclic compounds > Quinolidines
• IUPAC Name: (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo[10.4.0.05,16]hexadecan-10-one
• InChI: InChI=1S/C16H27NO2/c1-12-9-13-11-14(18)5-2-3-7-17(19)8-4-6-15(13)16(17)10-12/h12-13,15-16H,2-11H2,1H3/t12?,13-,15+,16+,17?/m0/s1
• InChI Key: GEMAHLQYYIBQAG-RTMKLNNYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₇NO₂
• Molecular Weight: 265.39 g/mol
• Exact Mass: 265.204179104 g/mol
• Topological Polar Surface Area (TPSA): 35.10 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 3.27
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

• RefChem:924509
• (1R,12S,16R)-14-methyl-5-oxido-5-azoniatricyclo(10.4.0.05,16)hexadecan-10-one

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5289	52.89%
Caco-2	+	0.8453	84.53%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Plasma membrane	0.3989	39.89%
OATP2B1 inhibitior	-	0.8471	84.71%
OATP1B1 inhibitior	+	0.9402	94.02%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.5500	55.00%
BSEP inhibitior	-	0.8827	88.27%
P-glycoprotein inhibitior	-	0.8953	89.53%
P-glycoprotein substrate	-	0.7328	73.28%
CYP3A4 substrate	+	0.5437	54.37%
CYP2C9 substrate	-	0.7917	79.17%
CYP2D6 substrate	-	0.8188	81.88%
CYP3A4 inhibition	-	0.6251	62.51%
CYP2C9 inhibition	-	0.8598	85.98%
CYP2C19 inhibition	-	0.7905	79.05%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	-	0.8252	82.52%
CYP2C8 inhibition	-	0.7433	74.33%
CYP inhibitory promiscuity	-	0.9126	91.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8209	82.09%
Carcinogenicity (trinary)	Non-required	0.4927	49.27%
Eye corrosion	-	0.9647	96.47%
Eye irritation	+	0.6102	61.02%
Skin irritation	-	0.7051	70.51%
Skin corrosion	-	0.8336	83.36%
Ames mutagenesis	-	0.8000	80.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4928	49.28%
Micronuclear	-	0.7200	72.00%
Hepatotoxicity	+	0.6678	66.78%
skin sensitisation	-	0.8311	83.11%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6514	65.14%
Acute Oral Toxicity (c)	III	0.6900	69.00%
Estrogen receptor binding	+	0.6265	62.65%
Androgen receptor binding	+	0.6868	68.68%
Thyroid receptor binding	-	0.6016	60.16%
Glucocorticoid receptor binding	+	0.6345	63.45%
Aromatase binding	-	0.6960	69.60%
PPAR gamma	-	0.8047	80.47%
Honey bee toxicity	-	0.7844	78.44%
Biodegradation	+	0.5250	52.50%
Crustacea aquatic toxicity	+	0.7200	72.00%
Fish aquatic toxicity	-	0.8328	83.28%

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	95.91%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.59%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.85%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.81%	97.09%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	87.23%	86.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.95%	97.25%
CHEMBL217	P14416	Dopamine D2 receptor	86.28%	95.62%
CHEMBL1902	P62942	FK506-binding protein 1A	85.17%	97.05%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.58%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.47%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.92%	93.04%
CHEMBL5203	P33316	dUTP pyrophosphatase	80.78%	99.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102465498
• LOTUS: LTS0163329
• wikiData: Q105007227