Maristachone B

Details

• Internal ID: f23f318e-499e-4754-830b-c145d4106aba
• Taxonomy: Benzenoids > Phenols > Methoxyphenols
• IUPAC Name: 5-(hydroxymethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol
• InChI: InChI=1S/C11H16O4/c1-7-10(13)4-8(5-12)9(6-14-2)11(7)15-3/h4,12-13H,5-6H2,1-3H3
• InChI Key: OKKBKEHOMIHCRX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₄
• Molecular Weight: 212.24 g/mol
• Exact Mass: 212.10485899 g/mol
• Topological Polar Surface Area (TPSA): 58.90 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• 5-(hydroxymethyl)-3-methoxy-4-(methoxymethyl)-2-methylphenol
• RefChem:155879
• CHEMBL2335707
• CHEBI:197707

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9438	94.38%
Caco-2	+	0.6034	60.34%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8383	83.83%
OATP2B1 inhibitior	-	0.8494	84.94%
OATP1B1 inhibitior	+	0.8528	85.28%
OATP1B3 inhibitior	+	0.9220	92.20%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9479	94.79%
P-glycoprotein inhibitior	-	0.9613	96.13%
P-glycoprotein substrate	-	0.9388	93.88%
CYP3A4 substrate	-	0.5524	55.24%
CYP2C9 substrate	-	0.7928	79.28%
CYP2D6 substrate	-	0.6643	66.43%
CYP3A4 inhibition	+	0.5209	52.09%
CYP2C9 inhibition	-	0.8853	88.53%
CYP2C19 inhibition	-	0.6409	64.09%
CYP2D6 inhibition	-	0.8602	86.02%
CYP1A2 inhibition	-	0.5410	54.10%
CYP2C8 inhibition	-	0.6358	63.58%
CYP inhibitory promiscuity	-	0.7110	71.10%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6550	65.50%
Carcinogenicity (trinary)	Non-required	0.6588	65.88%
Eye corrosion	-	0.9641	96.41%
Eye irritation	+	0.7385	73.85%
Skin irritation	-	0.8297	82.97%
Skin corrosion	-	0.9613	96.13%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5805	58.05%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.5726	57.26%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.5235	52.35%
Mitochondrial toxicity	-	0.6125	61.25%
Nephrotoxicity	-	0.7879	78.79%
Acute Oral Toxicity (c)	III	0.6319	63.19%
Estrogen receptor binding	-	0.6014	60.14%
Androgen receptor binding	-	0.5989	59.89%
Thyroid receptor binding	-	0.6317	63.17%
Glucocorticoid receptor binding	-	0.7439	74.39%
Aromatase binding	-	0.7244	72.44%
PPAR gamma	-	0.6513	65.13%
Honey bee toxicity	-	0.9548	95.48%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.8784	87.84%

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	97.08%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.50%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.85%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.08%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.77%	94.00%
CHEMBL4208	P20618	Proteasome component C5	85.48%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.46%	95.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.08%	91.71%
CHEMBL2581	P07339	Cathepsin D	84.33%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	83.99%	94.73%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.31%	96.95%
CHEMBL3192	Q9BY41	Histone deacetylase 8	83.28%	93.99%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.23%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71658647
• LOTUS: LTS0179166
• wikiData: Q75053393