[(2S)-2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] acetate

Details

• Internal ID: 4c668a0b-3a5e-40bd-8287-136d56b7dff3
• Taxonomy: Benzenoids > Phenols > Cresols > Meta cresols
• IUPAC Name: [(2S)-2,3-dihydroxy-2-(2-hydroxy-4-methylphenyl)propyl] acetate
• SMILES (Canonical): CC1=CC(=C(C=C1)C(CO)(COC(=O)C)O)O
• SMILES (Isomeric): CC1=CC(=C(C=C1)[C@](CO)(COC(=O)C)O)O
• InChI: InChI=1S/C12H16O5/c1-8-3-4-10(11(15)5-8)12(16,6-13)7-17-9(2)14/h3-5,13,15-16H,6-7H2,1-2H3/t12-/m0/s1
• InChI Key: FKACTIKLTVZJSM-LBPRGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₅
• Molecular Weight: 240.25 g/mol
• Exact Mass: 240.09977361 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 0.44
• H-Bond Acceptor: 5
• 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	+	0.8466	84.66%
Caco-2	-	0.5457	54.57%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8355	83.55%
OATP2B1 inhibitior	-	0.8555	85.55%
OATP1B1 inhibitior	+	0.9430	94.30%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6084	60.84%
P-glycoprotein inhibitior	-	0.9612	96.12%
P-glycoprotein substrate	-	0.9305	93.05%
CYP3A4 substrate	-	0.5606	56.06%
CYP2C9 substrate	-	0.6048	60.48%
CYP2D6 substrate	-	0.8532	85.32%
CYP3A4 inhibition	-	0.9519	95.19%
CYP2C9 inhibition	-	0.9204	92.04%
CYP2C19 inhibition	-	0.9487	94.87%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.6213	62.13%
CYP2C8 inhibition	-	0.7850	78.50%
CYP inhibitory promiscuity	-	0.9588	95.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6906	69.06%
Eye corrosion	-	0.9935	99.35%
Eye irritation	+	0.8141	81.41%
Skin irritation	-	0.7160	71.60%
Skin corrosion	-	0.9480	94.80%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8170	81.70%
Micronuclear	-	0.7527	75.27%
Hepatotoxicity	+	0.5752	57.52%
skin sensitisation	-	0.6597	65.97%
Respiratory toxicity	-	0.7556	75.56%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.7055	70.55%
Estrogen receptor binding	+	0.7091	70.91%
Androgen receptor binding	+	0.5200	52.00%
Thyroid receptor binding	-	0.6563	65.63%
Glucocorticoid receptor binding	+	0.5473	54.73%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	-	0.7432	74.32%
Honey bee toxicity	-	0.9538	95.38%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6150	61.50%
Fish aquatic toxicity	+	0.8332	83.32%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.07%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.30%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	92.75%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.98%	98.95%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	89.81%	94.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.26%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.95%	96.95%
CHEMBL4040	P28482	MAP kinase ERK2	87.92%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.70%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.48%	97.21%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.48%	90.93%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.21%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.91%	89.62%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.11%	94.00%

Plants that contains it

• Perityle emoryi

Cross-Links

• PubChem: 14543616
• LOTUS: LTS0053173
• wikiData: Q104996445