Lindeniamin

Details

• Internal ID: 2d7b0606-e2cb-457f-8b78-8aeaf966de73
• Taxonomy: Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
• IUPAC Name: (2'S,4aR,5'R,6'R,7R)-10'-hydroxy-5',7-dimethylspiro[4a,5,6,7-tetrahydrocyclopenta[c]pyridine-4,11'-8-azatricyclo[5.2.2.02,6]undec-8-ene]-1'-carbaldehyde
• SMILES (Canonical): CC1CCC2C1C3C4(C=NC=C5C4CCC5C)C(C2(C=N3)C=O)O
• SMILES (Isomeric): C[C@@H]1CC[C@H]2[C@@H]1C3C4(C=NC=C5[C@H]4CC[C@H]5C)C(C2(C=N3)C=O)O
• InChI: InChI=1S/C20H26N2O2/c1-11-3-5-14-13(11)7-21-9-20(14)17-16-12(2)4-6-15(16)19(10-23,8-22-17)18(20)24/h7-12,14-18,24H,3-6H2,1-2H3/t11-,12-,14-,15+,16-,17?,18?,19?,20?/m1/s1
• InChI Key: DLVLNJRIGRWCHT-KDBOOMMASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆N₂O₂
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.199428076 g/mol
• Topological Polar Surface Area (TPSA): 62.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.66
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9858	98.58%
Caco-2	-	0.5619	56.19%
Blood Brain Barrier	+	0.7379	73.79%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5700	57.00%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.8847	88.47%
OATP1B3 inhibitior	+	0.9528	95.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7682	76.82%
P-glycoprotein inhibitior	-	0.7886	78.86%
P-glycoprotein substrate	-	0.5726	57.26%
CYP3A4 substrate	+	0.6465	64.65%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7565	75.65%
CYP3A4 inhibition	-	0.8531	85.31%
CYP2C9 inhibition	-	0.6426	64.26%
CYP2C19 inhibition	-	0.5892	58.92%
CYP2D6 inhibition	-	0.8501	85.01%
CYP1A2 inhibition	+	0.5967	59.67%
CYP2C8 inhibition	-	0.7158	71.58%
CYP inhibitory promiscuity	+	0.5852	58.52%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.4584	45.84%
Eye corrosion	-	0.9829	98.29%
Eye irritation	-	0.9415	94.15%
Skin irritation	-	0.6813	68.13%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.6324	63.24%
Human Ether-a-go-go-Related Gene inhibition	-	0.5714	57.14%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.7209	72.09%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.6209	62.09%
Acute Oral Toxicity (c)	III	0.5404	54.04%
Estrogen receptor binding	+	0.9004	90.04%
Androgen receptor binding	+	0.6470	64.70%
Thyroid receptor binding	+	0.6893	68.93%
Glucocorticoid receptor binding	+	0.6996	69.96%
Aromatase binding	+	0.6600	66.00%
PPAR gamma	+	0.5802	58.02%
Honey bee toxicity	-	0.8251	82.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.6400	64.00%
Fish aquatic toxicity	+	0.7045	70.45%

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	96.46%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.41%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.26%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.70%	86.33%
CHEMBL2581	P07339	Cathepsin D	83.55%	98.95%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.78%	86.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.29%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.84%	93.10%
CHEMBL226	P30542	Adenosine A1 receptor	81.37%	95.93%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.06%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 13996718
• LOTUS: LTS0247049
• wikiData: Q104984736