4-Methoxyglucobrassicin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	b3b109e8-155f-40a1-9bee-26649fd675b6
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)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate
SMILES (Canonical)	COC1=CC=CC2=C1C(=CN2)CC(=NOS(=O)(=O)O)SC3C(C(C(C(O3)CO)O)O)O
SMILES (Isomeric)	COC1=CC=CC2=C1C(=CN2)C/C(=N/OS(=O)(=O)O)/S[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI	InChI=1S/C17H22N2O10S2/c1-27-10-4-2-3-9-13(10)8(6-18-9)5-12(19-29-31(24,25)26)30-17-16(23)15(22)14(21)11(7-20)28-17/h2-4,6,11,14-18,20-23H,5,7H2,1H3,(H,24,25,26)/b19-12-/t11-,14-,15+,16-,17+/m1/s1
InChI Key	IIAGSABLXRZUSE-KYKLFQSUSA-N
Popularity	6 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₇H₂₂N₂O₁₀S₂
Molecular Weight	478.50 g/mol
Exact Mass	478.07158725 g/mol
Topological Polar Surface Area (TPSA)	225.00 Å²
XlogP	-0.10
Atomic LogP (AlogP)	-0.61
H-Bond Acceptor	11
H-Bond Donor	6
Rotatable Bonds	7

Synonyms

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4-Moimg

83327-21-3

4-methoxy-3-indolylmethylglucosinolate

4-methoxyindol-3-ylmethylglucosinolate

[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1Z)-2-(4-methoxy-1H-indol-3-yl)-N-sulfooxyethanimidothioate

4-Hydroxy-3-indolylmethyl glucosinolate

C17-H22-N2-O10-S2

CHEBI:1890

SCHEMBL2289935

AKOS040761146

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5702	57.02%
Caco-2	-	0.8768	87.68%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.3615	36.15%
OATP2B1 inhibitior	-	0.8550	85.50%
OATP1B1 inhibitior	+	0.8741	87.41%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6662	66.62%
P-glycoprotein inhibitior	-	0.6866	68.66%
P-glycoprotein substrate	-	0.5776	57.76%
CYP3A4 substrate	+	0.6437	64.37%
CYP2C9 substrate	-	0.8043	80.43%
CYP2D6 substrate	-	0.8091	80.91%
CYP3A4 inhibition	-	0.7318	73.18%
CYP2C9 inhibition	-	0.7159	71.59%
CYP2C19 inhibition	-	0.6826	68.26%
CYP2D6 inhibition	-	0.8473	84.73%
CYP1A2 inhibition	-	0.6495	64.95%
CYP2C8 inhibition	+	0.4886	48.86%
CYP inhibitory promiscuity	-	0.6256	62.56%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.5518	55.18%
Carcinogenicity (trinary)	Non-required	0.5375	53.75%
Eye corrosion	-	0.9730	97.30%
Eye irritation	-	0.9444	94.44%
Skin irritation	-	0.7606	76.06%
Skin corrosion	-	0.9059	90.59%
Ames mutagenesis	+	0.6076	60.76%
Human Ether-a-go-go-Related Gene inhibition	-	0.4780	47.80%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.7375	73.75%
skin sensitisation	-	0.8308	83.08%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	-	0.5918	59.18%
Acute Oral Toxicity (c)	III	0.5591	55.91%
Estrogen receptor binding	+	0.7105	71.05%
Androgen receptor binding	-	0.5584	55.84%
Thyroid receptor binding	-	0.5480	54.80%
Glucocorticoid receptor binding	+	0.5765	57.65%
Aromatase binding	+	0.6249	62.49%
PPAR gamma	+	0.6407	64.07%
Honey bee toxicity	-	0.7260	72.60%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.6909	69.09%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.86%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.23%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.42%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.26%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.92%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.89%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.92%	94.45%
CHEMBL2535	P11166	Glucose transporter	85.93%	98.75%
CHEMBL226	P30542	Adenosine A1 receptor	85.08%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.69%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.34%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.94%	86.92%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.41%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.16%	89.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Dimorphocarpa wislizeni