[2,3-Dihydroxy-2-(2-hydroxy-5-methoxy-4-methylphenyl)propyl] 2-methylbut-2-enoate

Details

• Internal ID: c9b046ff-aac0-4c2d-ac5d-73bf3c3ee575
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: [2,3-dihydroxy-2-(2-hydroxy-5-methoxy-4-methylphenyl)propyl] 2-methylbut-2-enoate
• InChI: InChI=1S/C16H22O6/c1-5-10(2)15(19)22-9-16(20,8-17)12-7-14(21-4)11(3)6-13(12)18/h5-7,17-18,20H,8-9H2,1-4H3
• InChI Key: ONPYOOYIFFICNR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₂O₆
• Molecular Weight: 310.34 g/mol
• Exact Mass: 310.14163842 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8480	84.80%
Caco-2	+	0.7787	77.87%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7441	74.41%
OATP2B1 inhibitior	-	0.7229	72.29%
OATP1B1 inhibitior	+	0.9149	91.49%
OATP1B3 inhibitior	+	0.9365	93.65%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4612	46.12%
P-glycoprotein inhibitior	-	0.8378	83.78%
P-glycoprotein substrate	-	0.7977	79.77%
CYP3A4 substrate	+	0.5387	53.87%
CYP2C9 substrate	-	0.6126	61.26%
CYP2D6 substrate	-	0.8629	86.29%
CYP3A4 inhibition	-	0.9276	92.76%
CYP2C9 inhibition	-	0.7829	78.29%
CYP2C19 inhibition	-	0.8168	81.68%
CYP2D6 inhibition	-	0.9186	91.86%
CYP1A2 inhibition	-	0.5800	58.00%
CYP2C8 inhibition	-	0.6449	64.49%
CYP inhibitory promiscuity	-	0.9060	90.60%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6856	68.56%
Eye corrosion	-	0.9915	99.15%
Eye irritation	+	0.7606	76.06%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6019	60.19%
Micronuclear	-	0.6719	67.19%
Hepatotoxicity	+	0.5699	56.99%
skin sensitisation	-	0.6066	60.66%
Respiratory toxicity	-	0.7444	74.44%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.6125	61.25%
Nephrotoxicity	-	0.5562	55.62%
Acute Oral Toxicity (c)	III	0.6881	68.81%
Estrogen receptor binding	+	0.7466	74.66%
Androgen receptor binding	-	0.5962	59.62%
Thyroid receptor binding	+	0.5834	58.34%
Glucocorticoid receptor binding	+	0.6177	61.77%
Aromatase binding	+	0.7092	70.92%
PPAR gamma	-	0.6022	60.22%
Honey bee toxicity	-	0.8774	87.74%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.8246	82.46%

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	96.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.88%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.90%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.13%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.32%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.50%	89.62%
CHEMBL3401	O75469	Pregnane X receptor	88.16%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.73%	96.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.16%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.65%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.48%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.45%	89.00%
CHEMBL2535	P11166	Glucose transporter	83.03%	98.75%
CHEMBL2581	P07339	Cathepsin D	80.31%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73815065
• LOTUS: LTS0151080
• wikiData: Q105195011