Andrachcinidine

Details

• Internal ID: 6724ba8c-7b22-4e75-b569-7d05781b15f8
• Taxonomy: Organoheterocyclic compounds > Piperidines
• IUPAC Name: 1-[(2S,6R)-6-[(2R)-2-hydroxypentyl]piperidin-2-yl]propan-2-one
• InChI: InChI=1S/C13H25NO2/c1-3-5-13(16)9-12-7-4-6-11(14-12)8-10(2)15/h11-14,16H,3-9H2,1-2H3/t11-,12+,13+/m0/s1
• InChI Key: GFVMHSQLCIEXNG-YNEHKIRRSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₅NO₂
• Molecular Weight: 227.34 g/mol
• Exact Mass: 227.188529040 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 2.03
• H-Bond Acceptor: 3
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9867	98.67%
Caco-2	+	0.8140	81.40%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6641	66.41%
OATP2B1 inhibitior	-	0.8472	84.72%
OATP1B1 inhibitior	+	0.9374	93.74%
OATP1B3 inhibitior	+	0.9416	94.16%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.6358	63.58%
P-glycoprotein inhibitior	-	0.9395	93.95%
P-glycoprotein substrate	-	0.5866	58.66%
CYP3A4 substrate	-	0.5640	56.40%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4348	43.48%
CYP3A4 inhibition	-	0.9351	93.51%
CYP2C9 inhibition	-	0.8449	84.49%
CYP2C19 inhibition	-	0.9227	92.27%
CYP2D6 inhibition	-	0.8106	81.06%
CYP1A2 inhibition	-	0.7549	75.49%
CYP2C8 inhibition	-	0.9608	96.08%
CYP inhibitory promiscuity	-	0.9252	92.52%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.6770	67.70%
Eye corrosion	-	0.8987	89.87%
Eye irritation	-	0.6984	69.84%
Skin irritation	-	0.7309	73.09%
Skin corrosion	-	0.8215	82.15%
Ames mutagenesis	-	0.7800	78.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6508	65.08%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.6803	68.03%
skin sensitisation	-	0.8144	81.44%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.5006	50.06%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	-	0.5747	57.47%
Acute Oral Toxicity (c)	III	0.7363	73.63%
Estrogen receptor binding	-	0.7971	79.71%
Androgen receptor binding	-	0.7258	72.58%
Thyroid receptor binding	-	0.5923	59.23%
Glucocorticoid receptor binding	-	0.5251	52.51%
Aromatase binding	-	0.8408	84.08%
PPAR gamma	-	0.6393	63.93%
Honey bee toxicity	-	0.9577	95.77%
Biodegradation	+	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.8797	87.97%

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	98.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.06%	97.25%
CHEMBL2581	P07339	Cathepsin D	96.24%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	93.11%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.08%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.37%	97.09%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.15%	95.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.54%	93.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.60%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.74%	100.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.64%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	81.31%	91.19%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.09%	93.03%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.97%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.96%	95.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.67%	100.00%

Plants that contains it

• Andrachne aspera

Cross-Links

• PubChem: 101056755
• LOTUS: LTS0045426
• wikiData: Q105007825