d-Conicine

Details

• Internal ID: 3c8d3917-2485-4bba-a33a-c4f9e934d54a
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: 2-propylpiperidin-1-ium
• SMILES (Canonical): CCCC1CCCC[NH2+]1
• SMILES (Isomeric): CCCC1CCCC[NH2+]1
• InChI: InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3/p+1
• InChI Key: NDNUANOUGZGEPO-UHFFFAOYSA-O
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₈N+
• Molecular Weight: 128.24 g/mol
• Exact Mass: 128.143924578 g/mol
• Topological Polar Surface Area (TPSA): 16.60 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 0
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9679	96.79%
Caco-2	+	0.9016	90.16%
Blood Brain Barrier	+	0.9500	95.00%
Human oral bioavailability	+	0.8286	82.86%
Subcellular localzation	Lysosomes	0.9241	92.41%
OATP2B1 inhibitior	-	0.8337	83.37%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	+	0.6250	62.50%
BSEP inhibitior	-	0.9545	95.45%
P-glycoprotein inhibitior	-	0.9855	98.55%
P-glycoprotein substrate	-	0.8455	84.55%
CYP3A4 substrate	-	0.6282	62.82%
CYP2C9 substrate	-	0.8017	80.17%
CYP2D6 substrate	+	0.3781	37.81%
CYP3A4 inhibition	-	0.9699	96.99%
CYP2C9 inhibition	-	0.9218	92.18%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.5705	57.05%
CYP1A2 inhibition	-	0.5308	53.08%
CYP2C8 inhibition	-	0.9424	94.24%
CYP inhibitory promiscuity	-	0.9635	96.35%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.7017	70.17%
Eye corrosion	+	0.9261	92.61%
Eye irritation	+	0.9886	98.86%
Skin irritation	+	0.6479	64.79%
Skin corrosion	+	0.9070	90.70%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5815	58.15%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.6209	62.09%
skin sensitisation	-	0.7315	73.15%
Respiratory toxicity	-	0.6778	67.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	-	0.6856	68.56%
Acute Oral Toxicity (c)	III	0.7744	77.44%
Estrogen receptor binding	-	0.9108	91.08%
Androgen receptor binding	-	0.8269	82.69%
Thyroid receptor binding	-	0.8382	83.82%
Glucocorticoid receptor binding	-	0.9213	92.13%
Aromatase binding	-	0.8295	82.95%
PPAR gamma	-	0.8904	89.04%
Honey bee toxicity	-	0.9496	94.96%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	-	0.6698	66.98%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.43%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.92%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.04%	96.09%
CHEMBL240	Q12809	HERG	92.45%	89.76%
CHEMBL2581	P07339	Cathepsin D	89.69%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	87.47%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.06%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.25%	95.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.79%	99.18%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	82.99%	90.71%
CHEMBL1978	P11511	Cytochrome P450 19A1	82.34%	91.76%
CHEMBL259	P32245	Melanocortin receptor 4	80.42%	95.38%

Plants that contains it

• Cicuta virosa
• Conium maculatum
• Pinellia ternata
• Sarracenia flava

Cross-Links

• PubChem: 21583848
• NPASS: NPC51959