gamma-Coniceine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	abf56923-10cc-49ae-b20d-9ba545254ff9
Taxonomy	Organoheterocyclic compounds > Pyridines and derivatives > Hydropyridines > Tetrahydropyridines
IUPAC Name	6-propyl-2,3,4,5-tetrahydropyridine
SMILES (Canonical)	CCCC1=NCCCC1
SMILES (Isomeric)	CCCC1=NCCCC1
InChI	InChI=1S/C8H15N/c1-2-5-8-6-3-4-7-9-8/h2-7H2,1H3
InChI Key	PQSOVRNZJIENNW-UHFFFAOYSA-N
Popularity	45 references in papers

Physical and Chemical Properties

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Molecular Formula	C₈H₁₅N
Molecular Weight	125.21 g/mol
Exact Mass	125.120449483 g/mol
Topological Polar Surface Area (TPSA)	12.40 Å²
XlogP	1.20
Atomic LogP (AlogP)	2.41
H-Bond Acceptor	1
H-Bond Donor	0
Rotatable Bonds	2

Synonyms

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6-Propyl-2,3,4,5-tetrahydropyridine

1604-01-9

gamma-Conicein

2,3,4,5-Tetrahydro-6-propylpyridine

Pyridine, 2,3,4,5-tetrahydro-6-propyl-

.gamma.-Coniceine

BRN 0106092

UNII-PHK73QLK4Z

PHK73QLK4Z

2-n-propyl-3,4,5,6-tetrahydropyridine

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9834	98.34%
Caco-2	+	0.9592	95.92%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.8571	85.71%
Subcellular localzation	Lysosomes	0.4232	42.32%
OATP2B1 inhibitior	-	0.8421	84.21%
OATP1B1 inhibitior	+	0.9638	96.38%
OATP1B3 inhibitior	+	0.9484	94.84%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	+	0.5500	55.00%
BSEP inhibitior	-	0.9556	95.56%
P-glycoprotein inhibitior	-	0.9884	98.84%
P-glycoprotein substrate	-	0.8672	86.72%
CYP3A4 substrate	-	0.6477	64.77%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7870	78.70%
CYP3A4 inhibition	-	0.9618	96.18%
CYP2C9 inhibition	-	0.8970	89.70%
CYP2C19 inhibition	-	0.8523	85.23%
CYP2D6 inhibition	-	0.6523	65.23%
CYP1A2 inhibition	+	0.5901	59.01%
CYP2C8 inhibition	-	0.9619	96.19%
CYP inhibitory promiscuity	-	0.8908	89.08%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6558	65.58%
Eye corrosion	+	0.9201	92.01%
Eye irritation	+	0.9929	99.29%
Skin irritation	+	0.6794	67.94%
Skin corrosion	+	0.9437	94.37%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5643	56.43%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.6230	62.30%
skin sensitisation	-	0.5819	58.19%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	-	0.8162	81.62%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.6551	65.51%
Acute Oral Toxicity (c)	III	0.7667	76.67%
Estrogen receptor binding	-	0.9560	95.60%
Androgen receptor binding	-	0.9209	92.09%
Thyroid receptor binding	-	0.8495	84.95%
Glucocorticoid receptor binding	-	0.9036	90.36%
Aromatase binding	-	0.8201	82.01%
PPAR gamma	-	0.9134	91.34%
Honey bee toxicity	-	0.9742	97.42%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	-	0.5202	52.02%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.59%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.38%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.55%	97.25%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.