2-(3',4'-Dihydroxyphenyl)ethylene sulfate

Details

• Internal ID: 7855f142-f23b-4e32-b30e-c5bef5ad3aed
• Taxonomy: Benzenoids > Phenols > Benzenediols > Catechols
• IUPAC Name: [(E)-2-(3,4-dihydroxyphenyl)ethenyl] hydrogen sulfate
• SMILES (Canonical): C1=CC(=C(C=C1C=COS(=O)(=O)O)O)O
• SMILES (Isomeric): C1=CC(=C(C=C1/C=C/OS(=O)(=O)O)O)O
• InChI: InChI=1S/C8H8O6S/c9-7-2-1-6(5-8(7)10)3-4-14-15(11,12)13/h1-5,9-10H,(H,11,12,13)/b4-3+
• InChI Key: BGUVCXKOVJXTPG-ONEGZZNKSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈H₈O₆S
• Molecular Weight: 232.21 g/mol
• Exact Mass: 232.00415914 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.89
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

• 158080-67-2
• 2-(3',4'-Dihydroxyphenyl)ethylene sulfate
• CHEMBL1207918

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7802	78.02%
Caco-2	+	0.6252	62.52%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6425	64.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9646	96.46%
OATP1B3 inhibitior	+	0.9466	94.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9532	95.32%
P-glycoprotein inhibitior	-	0.9818	98.18%
P-glycoprotein substrate	-	0.9846	98.46%
CYP3A4 substrate	-	0.6712	67.12%
CYP2C9 substrate	-	0.6150	61.50%
CYP2D6 substrate	-	0.7871	78.71%
CYP3A4 inhibition	-	0.9866	98.66%
CYP2C9 inhibition	-	0.7169	71.69%
CYP2C19 inhibition	-	0.7755	77.55%
CYP2D6 inhibition	-	0.9119	91.19%
CYP1A2 inhibition	-	0.6257	62.57%
CYP2C8 inhibition	-	0.8195	81.95%
CYP inhibitory promiscuity	-	0.8858	88.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	+	0.6546	65.46%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	+	0.4550	45.50%
Eye irritation	+	0.9837	98.37%
Skin irritation	-	0.6798	67.98%
Skin corrosion	-	0.5204	52.04%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8941	89.41%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	+	0.5846	58.46%
skin sensitisation	-	0.6725	67.25%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.5778	57.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.7005	70.05%
Acute Oral Toxicity (c)	III	0.7141	71.41%
Estrogen receptor binding	-	0.6968	69.68%
Androgen receptor binding	+	0.6215	62.15%
Thyroid receptor binding	-	0.8338	83.38%
Glucocorticoid receptor binding	-	0.6701	67.01%
Aromatase binding	-	0.8375	83.75%
PPAR gamma	-	0.5957	59.57%
Honey bee toxicity	-	0.7957	79.57%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6055	60.55%
Fish aquatic toxicity	+	0.9917	99.17%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	97.76%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.13%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.05%	95.56%
CHEMBL3194	P02766	Transthyretin	93.64%	90.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.13%	96.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	91.03%	80.78%
CHEMBL3401	O75469	Pregnane X receptor	88.38%	94.73%
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	86.75%	98.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.48%	99.15%
CHEMBL3492	P49721	Proteasome Macropain subunit	83.57%	90.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.72%	86.33%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.49%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.12%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444306
• LOTUS: LTS0209538
• wikiData: Q104935738