1-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethanone

Details

• Internal ID: 1f9caffa-a37c-418b-9f05-52a16eaea36c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 1-[3-[(2S)-2,3-dihydroxy-3-methylbutyl]-4-hydroxyphenyl]ethanone
• InChI: InChI=1S/C13H18O4/c1-8(14)9-4-5-11(15)10(6-9)7-12(16)13(2,3)17/h4-6,12,15-17H,7H2,1-3H3/t12-/m0/s1
• InChI Key: MVXOAXKXHPEDBB-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₈O₄
• Molecular Weight: 238.28 g/mol
• Exact Mass: 238.12050905 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.27
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	-	0.5127	51.27%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.8927	89.27%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9482	94.82%
OATP1B3 inhibitior	+	0.9540	95.40%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8823	88.23%
P-glycoprotein inhibitior	-	0.9649	96.49%
P-glycoprotein substrate	-	0.8814	88.14%
CYP3A4 substrate	-	0.6494	64.94%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7654	76.54%
CYP3A4 inhibition	-	0.8237	82.37%
CYP2C9 inhibition	-	0.9402	94.02%
CYP2C19 inhibition	-	0.9275	92.75%
CYP2D6 inhibition	-	0.9242	92.42%
CYP1A2 inhibition	-	0.7600	76.00%
CYP2C8 inhibition	-	0.7383	73.83%
CYP inhibitory promiscuity	-	0.9434	94.34%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6866	68.66%
Eye corrosion	-	0.9522	95.22%
Eye irritation	-	0.7986	79.86%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.6608	66.08%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5890	58.90%
Micronuclear	-	0.6723	67.23%
Hepatotoxicity	-	0.5516	55.16%
skin sensitisation	+	0.6854	68.54%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	-	0.5750	57.50%
Nephrotoxicity	+	0.4802	48.02%
Acute Oral Toxicity (c)	III	0.8142	81.42%
Estrogen receptor binding	-	0.5863	58.63%
Androgen receptor binding	-	0.6094	60.94%
Thyroid receptor binding	+	0.5373	53.73%
Glucocorticoid receptor binding	-	0.4832	48.32%
Aromatase binding	-	0.6426	64.26%
PPAR gamma	-	0.5522	55.22%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9382	93.82%

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	96.78%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.69%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.81%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	87.71%	91.49%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.68%	100.00%
CHEMBL2535	P11166	Glucose transporter	87.50%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.66%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.95%	97.21%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.20%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.39%	97.25%

Plants that contains it

• Xenophyllum ciliolatum

Cross-Links

• PubChem: 162902411
• LOTUS: LTS0270345
• wikiData: Q105173424