Phenethyl glucosinolate potassium salt

Details

• Internal ID: 8fcdb641-0461-4e01-b998-00ef96a1ee6d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glucosinolates > Alkylglucosinolates
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 3-phenyl-N-sulfooxypropanimidothioate
• SMILES (Canonical): C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C=C1)CCC(=NOS(=O)(=O)O)SC2C(C(C(C(O2)CO)O)O)O
• InChI: InChI=1S/C15H21NO9S2/c17-8-10-12(18)13(19)14(20)15(24-10)26-11(16-25-27(21,22)23)7-6-9-4-2-1-3-5-9/h1-5,10,12-15,17-20H,6-8H2,(H,21,22,23)
• InChI Key: CKIJIGYDFNXSET-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₂₁NO₉S₂
• Molecular Weight: 423.50 g/mol
• Exact Mass: 423.06577359 g/mol
• Topological Polar Surface Area (TPSA): 200.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.71
• H-Bond Acceptor: 10
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7055	70.55%
Caco-2	-	0.8907	89.07%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4747	47.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8704	87.04%
OATP1B3 inhibitior	+	0.9380	93.80%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.7112	71.12%
P-glycoprotein inhibitior	-	0.7667	76.67%
P-glycoprotein substrate	-	0.8406	84.06%
CYP3A4 substrate	+	0.5509	55.09%
CYP2C9 substrate	-	0.6032	60.32%
CYP2D6 substrate	-	0.8359	83.59%
CYP3A4 inhibition	-	0.9652	96.52%
CYP2C9 inhibition	-	0.7134	71.34%
CYP2C19 inhibition	-	0.6884	68.84%
CYP2D6 inhibition	-	0.8646	86.46%
CYP1A2 inhibition	-	0.6722	67.22%
CYP2C8 inhibition	-	0.6122	61.22%
CYP inhibitory promiscuity	-	0.8711	87.11%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.5537	55.37%
Carcinogenicity (trinary)	Non-required	0.5553	55.53%
Eye corrosion	-	0.9661	96.61%
Eye irritation	-	0.9660	96.60%
Skin irritation	-	0.7562	75.62%
Skin corrosion	-	0.8833	88.33%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5622	56.22%
Micronuclear	+	0.8100	81.00%
Hepatotoxicity	-	0.7194	71.94%
skin sensitisation	-	0.8209	82.09%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.6428	64.28%
Acute Oral Toxicity (c)	III	0.5706	57.06%
Estrogen receptor binding	+	0.6362	63.62%
Androgen receptor binding	-	0.5943	59.43%
Thyroid receptor binding	-	0.5898	58.98%
Glucocorticoid receptor binding	-	0.6025	60.25%
Aromatase binding	+	0.6402	64.02%
PPAR gamma	+	0.6952	69.52%
Honey bee toxicity	-	0.6770	67.70%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5145	51.45%
Fish aquatic toxicity	-	0.4309	43.09%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.50%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.88%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	93.13%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	90.92%	94.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	90.56%	94.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.61%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.75%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.73%	86.92%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.38%	94.08%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.34%	96.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.62%	95.89%

Plants that contains it

• Brassica oleracea

Cross-Links

• PubChem: 4379664
• LOTUS: LTS0227667
• wikiData: Q104962380