Glucosisaustrin

Details

• Internal ID: 31715ff2-0333-4069-bf4a-b6b47540bacc
• 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] (1Z,2R)-2-(hydroxymethyl)-N-sulfooxybutanimidothioate
• InChI: InChI=1S/C11H21NO10S2/c1-2-5(3-13)10(12-22-24(18,19)20)23-11-9(17)8(16)7(15)6(4-14)21-11/h5-9,11,13-17H,2-4H2,1H3,(H,18,19,20)/b12-10-/t5-,6-,7-,8+,9-,11+/m1/s1
• InChI Key: MHOJGJYNQDZGAQ-NBZXVAMNSA-N
• Popularity: 0 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: -1.60
• Atomic LogP (AlogP): -2.33
• H-Bond Acceptor: 11
• H-Bond Donor: 6
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7322	73.22%
Caco-2	-	0.8930	89.30%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4448	44.48%
OATP2B1 inhibitior	-	0.8580	85.80%
OATP1B1 inhibitior	+	0.8742	87.42%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.8848	88.48%
P-glycoprotein inhibitior	-	0.8654	86.54%
P-glycoprotein substrate	-	0.8734	87.34%
CYP3A4 substrate	+	0.5468	54.68%
CYP2C9 substrate	-	0.8002	80.02%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.9746	97.46%
CYP2C9 inhibition	-	0.7463	74.63%
CYP2C19 inhibition	-	0.7023	70.23%
CYP2D6 inhibition	-	0.8611	86.11%
CYP1A2 inhibition	-	0.6883	68.83%
CYP2C8 inhibition	-	0.8912	89.12%
CYP inhibitory promiscuity	-	0.9358	93.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.5100	51.00%
Carcinogenicity (trinary)	Non-required	0.5603	56.03%
Eye corrosion	-	0.9640	96.40%
Eye irritation	-	0.9506	95.06%
Skin irritation	-	0.7567	75.67%
Skin corrosion	-	0.8822	88.22%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4036	40.36%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8127	81.27%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6111	61.11%
Acute Oral Toxicity (c)	III	0.5559	55.59%
Estrogen receptor binding	-	0.6380	63.80%
Androgen receptor binding	-	0.5689	56.89%
Thyroid receptor binding	-	0.6167	61.67%
Glucocorticoid receptor binding	-	0.6694	66.94%
Aromatase binding	-	0.6021	60.21%
PPAR gamma	-	0.5657	56.57%
Honey bee toxicity	-	0.6593	65.93%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4230	42.30%

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	97.65%	95.93%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.64%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.43%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.26%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	87.95%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.85%	86.92%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.99%	82.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.42%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.97%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.73%	95.56%

Plants that contains it

• Solanum nigrum

Cross-Links

• PubChem: 101003962
• NPASS: NPC7040