Maristachone A

Details

• Internal ID: 75dcdc88-8006-4789-9427-d226c50dc3ca
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-(1-hydroxyethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol
• InChI: InChI=1S/C12H18O4/c1-7-11(14)5-9(8(2)13)10(6-15-3)12(7)16-4/h5,8,13-14H,6H2,1-4H3
• InChI Key: VGUIDVOAJKITDB-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₈O₄
• Molecular Weight: 226.27 g/mol
• Exact Mass: 226.12050905 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• RefChem:925337
• 5-(1-hydroxyethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol
• CHEMBL2335706

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9574	95.74%
Caco-2	-	0.5619	56.19%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8562	85.62%
OATP2B1 inhibitior	-	0.8538	85.38%
OATP1B1 inhibitior	+	0.8770	87.70%
OATP1B3 inhibitior	+	0.9302	93.02%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9358	93.58%
P-glycoprotein inhibitior	-	0.9555	95.55%
P-glycoprotein substrate	-	0.9188	91.88%
CYP3A4 substrate	-	0.5813	58.13%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	+	0.4012	40.12%
CYP3A4 inhibition	-	0.7682	76.82%
CYP2C9 inhibition	-	0.8520	85.20%
CYP2C19 inhibition	-	0.6239	62.39%
CYP2D6 inhibition	-	0.8135	81.35%
CYP1A2 inhibition	+	0.5933	59.33%
CYP2C8 inhibition	-	0.7463	74.63%
CYP inhibitory promiscuity	-	0.6196	61.96%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6721	67.21%
Eye corrosion	-	0.9456	94.56%
Eye irritation	-	0.7226	72.26%
Skin irritation	-	0.8197	81.97%
Skin corrosion	-	0.9461	94.61%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6469	64.69%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5605	56.05%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.8640	86.40%
Acute Oral Toxicity (c)	III	0.6057	60.57%
Estrogen receptor binding	-	0.5169	51.69%
Androgen receptor binding	-	0.8064	80.64%
Thyroid receptor binding	+	0.5973	59.73%
Glucocorticoid receptor binding	-	0.6256	62.56%
Aromatase binding	-	0.7922	79.22%
PPAR gamma	-	0.5292	52.92%
Honey bee toxicity	-	0.9343	93.43%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.8840	88.40%

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	94.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.96%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.92%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.76%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.98%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.18%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	85.43%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.20%	96.95%
CHEMBL2535	P11166	Glucose transporter	83.76%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	83.32%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.31%	94.45%
CHEMBL4208	P20618	Proteasome component C5	83.03%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.83%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.82%	94.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.30%	93.18%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71658646
• LOTUS: LTS0260602
• wikiData: Q77387524