Pochonicine

Details

• Internal ID: c9048d26-76c9-474f-94db-e9817ccfad29
• Taxonomy: Organoheterocyclic compounds > Pyrrolizidines
• IUPAC Name: N-[[(1S,2R,3R,5R,7S,8R)-1,2,7-trihydroxy-5-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-yl]methyl]acetamide
• InChI: InChI=1S/C11H20N2O5/c1-5(15)12-3-7-10(17)11(18)9-8(16)2-6(4-14)13(7)9/h6-11,14,16-18H,2-4H2,1H3,(H,12,15)/t6-,7-,8+,9-,10-,11+/m1/s1
• InChI Key: MQMFKTWPMVRWJQ-PMXSCFQLSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₀N₂O₅
• Molecular Weight: 260.29 g/mol
• Exact Mass: 260.13722174 g/mol
• Topological Polar Surface Area (TPSA): 113.00 Ų
• XlogP: -2.30
• Atomic LogP (AlogP): -2.98
• H-Bond Acceptor: 6
• H-Bond Donor: 5
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8662	86.62%
Caco-2	-	0.8296	82.96%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4962	49.62%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.9354	93.54%
OATP1B3 inhibitior	+	0.9361	93.61%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9106	91.06%
P-glycoprotein inhibitior	-	0.9705	97.05%
P-glycoprotein substrate	-	0.5239	52.39%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.7939	79.39%
CYP2D6 substrate	+	0.3630	36.30%
CYP3A4 inhibition	-	0.9796	97.96%
CYP2C9 inhibition	-	0.9390	93.90%
CYP2C19 inhibition	-	0.9401	94.01%
CYP2D6 inhibition	-	0.9405	94.05%
CYP1A2 inhibition	-	0.9322	93.22%
CYP2C8 inhibition	-	0.9446	94.46%
CYP inhibitory promiscuity	-	0.9650	96.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.6637	66.37%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9891	98.91%
Skin irritation	-	0.7256	72.56%
Skin corrosion	-	0.9276	92.76%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7079	70.79%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	+	0.5376	53.76%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.5568	55.68%
Acute Oral Toxicity (c)	III	0.5418	54.18%
Estrogen receptor binding	-	0.6128	61.28%
Androgen receptor binding	-	0.6461	64.61%
Thyroid receptor binding	-	0.6322	63.22%
Glucocorticoid receptor binding	-	0.7016	70.16%
Aromatase binding	-	0.7884	78.84%
PPAR gamma	-	0.8062	80.62%
Honey bee toxicity	-	0.8700	87.00%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	-	0.9476	94.76%

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	97.32%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.25%	83.82%
CHEMBL2581	P07339	Cathepsin D	93.23%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	88.55%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.53%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.14%	97.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.66%	96.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.38%	94.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.34%	85.14%
CHEMBL3437	Q16853	Amine oxidase, copper containing	85.28%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.22%	91.11%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	81.57%	96.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.21%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73336268
• LOTUS: LTS0058957
• wikiData: Q105170106