Sedinine

Details

• Internal ID: 1b9bfc3c-5d03-4d88-8225-cf8b5ccd9d41
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines
• IUPAC Name: (2R)-1-[(2S,6R)-2-[(2S)-2-hydroxy-2-phenylethyl]-1-methyl-3,6-dihydro-2H-pyridin-6-yl]propan-2-ol
• SMILES (Canonical): CC(CC1C=CCC(N1C)CC(C2=CC=CC=C2)O)O
• SMILES (Isomeric): C[C@H](C[C@@H]1C=CC[C@H](N1C)C[C@@H](C2=CC=CC=C2)O)O
• InChI: InChI=1S/C17H25NO2/c1-13(19)11-15-9-6-10-16(18(15)2)12-17(20)14-7-4-3-5-8-14/h3-9,13,15-17,19-20H,10-12H2,1-2H3/t13-,15+,16+,17+/m1/s1
• InChI Key: OLFGPECRQXQUAG-IWCQGFGOSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₅NO₂
• Molecular Weight: 275.40 g/mol
• Exact Mass: 275.188529040 g/mol
• Topological Polar Surface Area (TPSA): 43.70 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.51
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9725	97.25%
Caco-2	+	0.8700	87.00%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.5919	59.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7110	71.10%
P-glycoprotein inhibitior	-	0.8836	88.36%
P-glycoprotein substrate	-	0.6378	63.78%
CYP3A4 substrate	-	0.6039	60.39%
CYP2C9 substrate	-	0.6106	61.06%
CYP2D6 substrate	+	0.6239	62.39%
CYP3A4 inhibition	-	0.8929	89.29%
CYP2C9 inhibition	-	0.8374	83.74%
CYP2C19 inhibition	-	0.7553	75.53%
CYP2D6 inhibition	+	0.6121	61.21%
CYP1A2 inhibition	-	0.5140	51.40%
CYP2C8 inhibition	-	0.9385	93.85%
CYP inhibitory promiscuity	-	0.8284	82.84%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.6008	60.08%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9587	95.87%
Skin irritation	-	0.7036	70.36%
Skin corrosion	-	0.8433	84.33%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6621	66.21%
Micronuclear	-	0.5500	55.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8183	81.83%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.8292	82.92%
Acute Oral Toxicity (c)	III	0.6206	62.06%
Estrogen receptor binding	-	0.6706	67.06%
Androgen receptor binding	-	0.6869	68.69%
Thyroid receptor binding	-	0.5662	56.62%
Glucocorticoid receptor binding	-	0.6635	66.35%
Aromatase binding	-	0.7319	73.19%
PPAR gamma	-	0.7204	72.04%
Honey bee toxicity	-	0.8260	82.60%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
Fish aquatic toxicity	-	0.4831	48.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.83%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.04%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.23%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL3902	P09211	Glutathione S-transferase Pi	87.87%	93.81%
CHEMBL221	P23219	Cyclooxygenase-1	87.42%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.04%	94.62%
CHEMBL3359	P21462	Formyl peptide receptor 1	84.50%	93.56%
CHEMBL4208	P20618	Proteasome component C5	83.88%	90.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.18%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.84%	96.47%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.57%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	80.08%	91.11%

Plants that contains it

• Hylotelephium ewersii
• Sedum acre

Cross-Links

• PubChem: 46934734
• LOTUS: LTS0132638
• wikiData: Q104375989