[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxypent-4-enimidothioate

Details

• Internal ID: d1976d8c-42ea-437a-99cf-3bb9f3ea9904
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Thioglycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-hydroxypent-4-enimidothioate
• SMILES (Canonical): C=CCCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C=CCCC(=NO)SC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C11H19NO6S/c1-2-3-4-7(12-17)19-11-10(16)9(15)8(14)6(5-13)18-11/h2,6,8-11,13-17H,1,3-5H2
• InChI Key: GDASSSSLIRTWJZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉NO₆S
• Molecular Weight: 293.34 g/mol
• Exact Mass: 293.09330850 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): -0.73
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7167	71.67%
Caco-2	-	0.8744	87.44%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.5996	59.96%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.8790	87.90%
OATP1B3 inhibitior	+	0.9435	94.35%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9788	97.88%
P-glycoprotein inhibitior	-	0.9425	94.25%
P-glycoprotein substrate	-	0.9346	93.46%
CYP3A4 substrate	-	0.5161	51.61%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8518	85.18%
CYP3A4 inhibition	-	0.8358	83.58%
CYP2C9 inhibition	-	0.7526	75.26%
CYP2C19 inhibition	-	0.7382	73.82%
CYP2D6 inhibition	-	0.8776	87.76%
CYP1A2 inhibition	-	0.7283	72.83%
CYP2C8 inhibition	-	0.8296	82.96%
CYP inhibitory promiscuity	-	0.8926	89.26%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8306	83.06%
Carcinogenicity (trinary)	Non-required	0.5698	56.98%
Eye corrosion	-	0.9720	97.20%
Eye irritation	-	0.9479	94.79%
Skin irritation	-	0.7488	74.88%
Skin corrosion	-	0.9085	90.85%
Ames mutagenesis	-	0.6254	62.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.4653	46.53%
Micronuclear	-	0.5100	51.00%
Hepatotoxicity	-	0.7662	76.62%
skin sensitisation	-	0.7902	79.02%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	+	0.5356	53.56%
Acute Oral Toxicity (c)	III	0.5785	57.85%
Estrogen receptor binding	-	0.6115	61.15%
Androgen receptor binding	-	0.7848	78.48%
Thyroid receptor binding	+	0.6156	61.56%
Glucocorticoid receptor binding	+	0.6406	64.06%
Aromatase binding	-	0.5369	53.69%
PPAR gamma	+	0.5465	54.65%
Honey bee toxicity	-	0.6099	60.99%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	-	0.7670	76.70%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	94.40%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	93.37%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.10%	91.11%
CHEMBL3589	P55263	Adenosine kinase	90.10%	98.05%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.34%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.17%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	85.62%	92.38%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.87%	89.34%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.52%	86.92%

Plants that contains it

• Brassica napus

Cross-Links

• PubChem: 163013136
• LOTUS: LTS0102207
• wikiData: Q105006626