4-Hydroxybutylglucosinolate

Details

• Internal ID: 1f434e81-0d42-4092-a8ed-be3a8908c333
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1E)-5-hydroxy-N-sulfooxypentanimidothioate
• InChI: InChI=1S/C11H21NO10S2/c13-4-2-1-3-7(12-22-24(18,19)20)23-11-10(17)9(16)8(15)6(5-14)21-11/h6,8-11,13-17H,1-5H2,(H,18,19,20)/b12-7+/t6-,8-,9+,10-,11+/m1/s1
• InChI Key: QHIATSAYASRLEY-BZVDQRPCSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₂₁NO₁₀S₂
• Molecular Weight: 391.40 g/mol
• Exact Mass: 391.06068821 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: -1.80
• Atomic LogP (AlogP): -2.18
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7360	73.60%
Caco-2	-	0.8850	88.50%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4692	46.92%
OATP2B1 inhibitior	-	0.8570	85.70%
OATP1B1 inhibitior	+	0.8894	88.94%
OATP1B3 inhibitior	+	0.9382	93.82%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.9274	92.74%
P-glycoprotein inhibitior	-	0.8651	86.51%
P-glycoprotein substrate	-	0.8766	87.66%
CYP3A4 substrate	+	0.5528	55.28%
CYP2C9 substrate	-	0.8044	80.44%
CYP2D6 substrate	-	0.8512	85.12%
CYP3A4 inhibition	-	0.9710	97.10%
CYP2C9 inhibition	-	0.7397	73.97%
CYP2C19 inhibition	-	0.7024	70.24%
CYP2D6 inhibition	-	0.8678	86.78%
CYP1A2 inhibition	-	0.6988	69.88%
CYP2C8 inhibition	-	0.8478	84.78%
CYP inhibitory promiscuity	-	0.9557	95.57%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.5637	56.37%
Carcinogenicity (trinary)	Non-required	0.5406	54.06%
Eye corrosion	-	0.9667	96.67%
Eye irritation	-	0.9491	94.91%
Skin irritation	-	0.7554	75.54%
Skin corrosion	-	0.8870	88.70%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4633	46.33%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	-	0.7072	70.72%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	+	0.6391	63.91%
Acute Oral Toxicity (c)	III	0.5651	56.51%
Estrogen receptor binding	+	0.5735	57.35%
Androgen receptor binding	-	0.6170	61.70%
Thyroid receptor binding	-	0.6175	61.75%
Glucocorticoid receptor binding	-	0.5718	57.18%
Aromatase binding	-	0.5396	53.96%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.6478	64.78%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7699	76.99%
Fish aquatic toxicity	-	0.7012	70.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL226	P30542	Adenosine A1 receptor	94.89%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.95%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.50%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	89.36%	83.57%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.81%	86.92%
CHEMBL2581	P07339	Cathepsin D	85.90%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.64%	99.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.56%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.21%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	83.52%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.18%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.59%	95.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.96%	92.32%
CHEMBL5255	O00206	Toll-like receptor 4	80.81%	92.50%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 44237252
• LOTUS: LTS0215595
• wikiData: Q64005963