[(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxyethyl] acetate

Details

• Internal ID: d3d78f4f-30b5-4483-ac9e-135a01384294
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzyloxycarbonyls
• IUPAC Name: [(1S)-1-(3,4-dihydroxyphenyl)-2-hydroxyethyl] acetate
• InChI: InChI=1S/C10H12O5/c1-6(12)15-10(5-11)7-2-3-8(13)9(14)4-7/h2-4,10-11,13-14H,5H2,1H3/t10-/m1/s1
• InChI Key: BWJLBVFLYBXUBY-SNVBAGLBSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₂O₅
• Molecular Weight: 212.20 g/mol
• Exact Mass: 212.06847348 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.69
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9518	95.18%
Caco-2	-	0.9317	93.17%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.9229	92.29%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.9587	95.87%
OATP1B3 inhibitior	+	0.9467	94.67%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9183	91.83%
P-glycoprotein inhibitior	-	0.9885	98.85%
P-glycoprotein substrate	-	0.9354	93.54%
CYP3A4 substrate	-	0.6652	66.52%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8445	84.45%
CYP3A4 inhibition	-	0.9228	92.28%
CYP2C9 inhibition	-	0.8772	87.72%
CYP2C19 inhibition	-	0.9291	92.91%
CYP2D6 inhibition	-	0.9657	96.57%
CYP1A2 inhibition	-	0.7951	79.51%
CYP2C8 inhibition	-	0.9462	94.62%
CYP inhibitory promiscuity	-	0.8775	87.75%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8030	80.30%
Carcinogenicity (trinary)	Non-required	0.7102	71.02%
Eye corrosion	-	0.9679	96.79%
Eye irritation	+	0.6608	66.08%
Skin irritation	-	0.6071	60.71%
Skin corrosion	-	0.9349	93.49%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6625	66.25%
Micronuclear	-	0.6318	63.18%
Hepatotoxicity	-	0.6821	68.21%
skin sensitisation	+	0.6131	61.31%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.6640	66.40%
Acute Oral Toxicity (c)	III	0.7184	71.84%
Estrogen receptor binding	-	0.6668	66.68%
Androgen receptor binding	-	0.5271	52.71%
Thyroid receptor binding	-	0.6297	62.97%
Glucocorticoid receptor binding	-	0.7283	72.83%
Aromatase binding	-	0.8159	81.59%
PPAR gamma	-	0.6369	63.69%
Honey bee toxicity	-	0.8861	88.61%
Biodegradation	+	0.5500	55.00%
Crustacea aquatic toxicity	-	0.6955	69.55%
Fish aquatic toxicity	+	0.8280	82.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.62%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.40%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.06%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.07%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.72%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	84.06%	83.82%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.52%	86.33%

Plants that contains it

• Syringa reticulata

Cross-Links

• PubChem: 44203469
• LOTUS: LTS0100373
• wikiData: Q104947274