Epipseudoconhydrine

Details

• Internal ID: 16c7f589-9d05-40ef-8195-3c448d4b16c4
• Taxonomy: Alkaloids and derivatives
• IUPAC Name: (3S,6R)-6-propylpiperidin-3-ol
• SMILES (Canonical): CCCC1CCC(CN1)O
• SMILES (Isomeric): CCC[C@@H]1CC[C@@H](CN1)O
• InChI: InChI=1S/C8H17NO/c1-2-3-7-4-5-8(10)6-9-7/h7-10H,2-6H2,1H3/t7-,8+/m1/s1
• InChI Key: BQSAUYXITCMAKS-SFYZADRCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₁₇NO
• Molecular Weight: 143.23 g/mol
• Exact Mass: 143.131014166 g/mol
• Topological Polar Surface Area (TPSA): 32.30 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.90
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9716	97.16%
Caco-2	+	0.6569	65.69%
Blood Brain Barrier	+	0.7815	78.15%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Lysosomes	0.5460	54.60%
OATP2B1 inhibitior	-	0.8368	83.68%
OATP1B1 inhibitior	+	0.9573	95.73%
OATP1B3 inhibitior	+	0.9489	94.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.9542	95.42%
P-glycoprotein inhibitior	-	0.9854	98.54%
P-glycoprotein substrate	-	0.6986	69.86%
CYP3A4 substrate	-	0.6281	62.81%
CYP2C9 substrate	-	0.7957	79.57%
CYP2D6 substrate	+	0.5763	57.63%
CYP3A4 inhibition	-	0.9613	96.13%
CYP2C9 inhibition	-	0.9257	92.57%
CYP2C19 inhibition	-	0.9143	91.43%
CYP2D6 inhibition	-	0.6476	64.76%
CYP1A2 inhibition	-	0.8492	84.92%
CYP2C8 inhibition	-	0.9483	94.83%
CYP inhibitory promiscuity	-	0.9742	97.42%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.7101	71.01%
Eye corrosion	-	0.6554	65.54%
Eye irritation	+	0.8121	81.21%
Skin irritation	-	0.5334	53.34%
Skin corrosion	+	0.5622	56.22%
Ames mutagenesis	-	0.7137	71.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6209	62.09%
Micronuclear	-	0.7600	76.00%
Hepatotoxicity	-	0.5750	57.50%
skin sensitisation	-	0.8000	80.00%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6151	61.51%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.7668	76.68%
Acute Oral Toxicity (c)	III	0.8115	81.15%
Estrogen receptor binding	-	0.8383	83.83%
Androgen receptor binding	-	0.9477	94.77%
Thyroid receptor binding	-	0.8126	81.26%
Glucocorticoid receptor binding	-	0.8061	80.61%
Aromatase binding	-	0.7866	78.66%
PPAR gamma	-	0.8678	86.78%
Honey bee toxicity	-	0.9551	95.51%
Biodegradation	+	0.6500	65.00%
Crustacea aquatic toxicity	-	0.7032	70.32%
Fish aquatic toxicity	-	0.9538	95.38%

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	95.65%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.63%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.68%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.07%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	86.88%	90.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.65%	96.95%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	84.66%	94.55%
CHEMBL255	P29275	Adenosine A2b receptor	84.41%	98.59%
CHEMBL2996	Q05655	Protein kinase C delta	82.59%	97.79%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.14%	97.21%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.05%	100.00%

Plants that contains it

• Conium maculatum

Cross-Links

• PubChem: 11744749
• NPASS: NPC19121