Spyqwytvwzbehs-fsdsqadbsa-

Details

• Internal ID: 1a4a53ef-7e1c-4d0d-ab4a-837920477084
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > N-alkylpyrrolidines
• IUPAC Name: (2R,3R,4R)-1-(2-hydroxyethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
• SMILES (Canonical): C1C(C(C(N1CCO)CO)O)O
• SMILES (Isomeric): C1[C@H]([C@@H]([C@H](N1CCO)CO)O)O
• InChI: InChI=1S/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1
• InChI Key: SPYQWYTVWZBEHS-FSDSQADBSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₁₅NO₄
• Molecular Weight: 177.20 g/mol
• Exact Mass: 177.10010796 g/mol
• Topological Polar Surface Area (TPSA): 84.20 Ų
• XlogP: -1.90
• Atomic LogP (AlogP): -2.62
• H-Bond Acceptor: 5
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

• SCHEMBL6135379
• SPYQWYTVWZBEHS-FSDSQADBSA-
• BDBM50234562
• 1,4-dideoxy-1,4-(hydroxyethyliminiumyl)-D-arabinitol
• 1,4-Dideoxy-1,4-imino-(hydroxyethyliminiumyl)-D-arabinitol
• (2R)-1-(2-Hydroxyethyl)-2alpha-(hydroxymethyl)pyrrolidine-3beta,4alpha-diol
• InChI=1/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6150	61.50%
Caco-2	-	0.8306	83.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.9286	92.86%
Subcellular localzation	Mitochondria	0.4759	47.59%
OATP2B1 inhibitior	-	0.8508	85.08%
OATP1B1 inhibitior	+	0.9656	96.56%
OATP1B3 inhibitior	+	0.9460	94.60%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.9171	91.71%
P-glycoprotein inhibitior	-	0.9853	98.53%
P-glycoprotein substrate	-	0.8836	88.36%
CYP3A4 substrate	-	0.5993	59.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	+	0.4546	45.46%
CYP3A4 inhibition	-	0.9937	99.37%
CYP2C9 inhibition	-	0.9213	92.13%
CYP2C19 inhibition	-	0.9586	95.86%
CYP2D6 inhibition	-	0.9523	95.23%
CYP1A2 inhibition	-	0.8932	89.32%
CYP2C8 inhibition	-	0.9919	99.19%
CYP inhibitory promiscuity	-	0.9940	99.40%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6074	60.74%
Eye corrosion	-	0.9560	95.60%
Eye irritation	-	0.6006	60.06%
Skin irritation	-	0.6977	69.77%
Skin corrosion	-	0.8478	84.78%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6227	62.27%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.7834	78.34%
skin sensitisation	-	0.8988	89.88%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5556	55.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.8077	80.77%
Acute Oral Toxicity (c)	III	0.5171	51.71%
Estrogen receptor binding	-	0.9079	90.79%
Androgen receptor binding	-	0.8495	84.95%
Thyroid receptor binding	-	0.8520	85.20%
Glucocorticoid receptor binding	-	0.7348	73.48%
Aromatase binding	-	0.8624	86.24%
PPAR gamma	-	0.9113	91.13%
Honey bee toxicity	-	0.8987	89.87%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.9200	92.00%
Fish aquatic toxicity	-	0.9813	98.13%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL5272	P35573	Glycogen debranching enzyme	12000 nM	IC50	PMID: 25924023

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.09%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.58%	97.25%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.53%	96.03%
CHEMBL2581	P07339	Cathepsin D	84.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.40%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	84.32%	95.93%

Plants that contains it

• Angylocalyx pynaertii

Cross-Links

• PubChem: 10419725
• NPASS: NPC275727
• ChEMBL: CHEMBL247666
• LOTUS: LTS0148397
• wikiData: Q105257687