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

Details

• Internal ID: 1cfa7d73-aa3d-4e2d-b410-a97c3bae3237
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] N-sulfooxyhex-5-enimidothioate
• SMILES (Canonical): C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• SMILES (Isomeric): C=CCCCC(=NOS(=O)(=O)O)SC1C(C(C(C(O1)CO)O)O)O
• InChI: InChI=1S/C12H21NO9S2/c1-2-3-4-5-8(13-22-24(18,19)20)23-12-11(17)10(16)9(15)7(6-14)21-12/h2,7,9-12,14-17H,1,3-6H2,(H,18,19,20)
• InChI Key: XMJFVIGTHMOGNZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₂₁NO₉S₂
• Molecular Weight: 387.40 g/mol
• Exact Mass: 387.06577359 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -0.99
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7308	73.08%
Caco-2	-	0.8870	88.70%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.4671	46.71%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.9007	90.07%
P-glycoprotein inhibitior	-	0.8297	82.97%
P-glycoprotein substrate	-	0.8629	86.29%
CYP3A4 substrate	+	0.5855	58.55%
CYP2C9 substrate	-	0.8041	80.41%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.9548	95.48%
CYP2C9 inhibition	-	0.7185	71.85%
CYP2C19 inhibition	-	0.6927	69.27%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	-	0.6837	68.37%
CYP2C8 inhibition	-	0.7850	78.50%
CYP inhibitory promiscuity	-	0.9323	93.23%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5537	55.37%
Carcinogenicity (trinary)	Non-required	0.5548	55.48%
Eye corrosion	-	0.9648	96.48%
Eye irritation	-	0.9555	95.55%
Skin irritation	-	0.7538	75.38%
Skin corrosion	-	0.8859	88.59%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4063	40.63%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.7071	70.71%
skin sensitisation	-	0.8128	81.28%
Respiratory toxicity	-	0.5778	57.78%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.6453	64.53%
Acute Oral Toxicity (c)	III	0.5638	56.38%
Estrogen receptor binding	-	0.4742	47.42%
Androgen receptor binding	-	0.7278	72.78%
Thyroid receptor binding	-	0.5946	59.46%
Glucocorticoid receptor binding	-	0.4785	47.85%
Aromatase binding	+	0.5581	55.81%
PPAR gamma	+	0.7043	70.43%
Honey bee toxicity	-	0.5395	53.95%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.4319	43.19%

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+]	94.80%	83.57%
CHEMBL226	P30542	Adenosine A1 receptor	93.54%	95.93%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.72%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.47%	86.92%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.56%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.53%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.52%	99.17%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.39%	92.32%
CHEMBL2581	P07339	Cathepsin D	84.11%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.10%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.98%	96.95%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	83.49%	92.38%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.69%	97.21%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.37%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.66%	95.83%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.33%	95.50%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.23%	85.31%

Plants that contains it

• Brassica juncea

Cross-Links

• PubChem: 4479691
• LOTUS: LTS0234301
• wikiData: Q105331147