coniferyl alcohol 4-O-sulphate

Details

• Internal ID: f44eebc8-9495-4d8b-ab59-50f590a38334
• Taxonomy: Organic acids and derivatives > Organic sulfuric acids and derivatives > Arylsulfates > Phenylsulfates
• IUPAC Name: [4-[(E)-3-hydroxyprop-1-enyl]-2-methoxyphenyl] hydrogen sulfate
• SMILES (Canonical): COC1=C(C=CC(=C1)C=CCO)OS(=O)(=O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)/C=C/CO)OS(=O)(=O)O
• InChI: InChI=1S/C10H12O6S/c1-15-10-7-8(3-2-6-11)4-5-9(10)16-17(12,13)14/h2-5,7,11H,6H2,1H3,(H,12,13,14)/b3-2+
• InChI Key: SBVOSPMCWCNFBJ-NSCUHMNNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₆S
• Molecular Weight: 260.27 g/mol
• Exact Mass: 260.03545927 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.88
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9016	90.16%
Caco-2	+	0.5288	52.88%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6552	65.52%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9243	92.43%
OATP1B3 inhibitior	+	0.9444	94.44%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7146	71.46%
P-glycoprotein inhibitior	-	0.9514	95.14%
P-glycoprotein substrate	-	0.9258	92.58%
CYP3A4 substrate	-	0.5518	55.18%
CYP2C9 substrate	+	0.5959	59.59%
CYP2D6 substrate	-	0.7678	76.78%
CYP3A4 inhibition	-	0.9623	96.23%
CYP2C9 inhibition	-	0.7023	70.23%
CYP2C19 inhibition	-	0.8073	80.73%
CYP2D6 inhibition	-	0.9094	90.94%
CYP1A2 inhibition	-	0.5961	59.61%
CYP2C8 inhibition	-	0.6360	63.60%
CYP inhibitory promiscuity	-	0.8124	81.24%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	+	0.6382	63.82%
Carcinogenicity (trinary)	Non-required	0.6747	67.47%
Eye corrosion	-	0.7953	79.53%
Eye irritation	+	0.9097	90.97%
Skin irritation	-	0.7299	72.99%
Skin corrosion	-	0.7318	73.18%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7085	70.85%
Micronuclear	+	0.8181	81.81%
Hepatotoxicity	-	0.5195	51.95%
skin sensitisation	-	0.7177	71.77%
Respiratory toxicity	-	0.8556	85.56%
Reproductive toxicity	-	0.5222	52.22%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	-	0.6821	68.21%
Acute Oral Toxicity (c)	III	0.6364	63.64%
Estrogen receptor binding	-	0.5723	57.23%
Androgen receptor binding	+	0.5892	58.92%
Thyroid receptor binding	-	0.8035	80.35%
Glucocorticoid receptor binding	-	0.8396	83.96%
Aromatase binding	-	0.8669	86.69%
PPAR gamma	-	0.7917	79.17%
Honey bee toxicity	-	0.8898	88.98%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9595	95.95%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.16%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.91%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.95%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.57%	94.73%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.28%	86.92%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.77%	90.24%
CHEMBL5925	P22413	Ectonucleotide pyrophosphatase/phosphodiesterase family member 1	81.41%	92.38%
CHEMBL2581	P07339	Cathepsin D	81.39%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.46%	89.00%
CHEMBL3194	P02766	Transthyretin	80.30%	90.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.07%	96.95%

Plants that contains it

• Tamarix gallica

Cross-Links

• PubChem: 129845814
• LOTUS: LTS0237935
• wikiData: Q105249746