Marphenol D

Details

• Internal ID: 88f9287c-639c-47b4-8f64-736735f9229a
• Taxonomy: Phenylpropanoids and polyketides > Phenylpropanoic acids
• IUPAC Name: 4-hydroxy-2-[hydroxy-(3-hydroxy-4,5-dimethoxyphenyl)methyl]-3-(hydroxymethyl)butanoic acid
• InChI: InChI=1S/C14H20O8/c1-21-10-4-7(3-9(17)13(10)22-2)12(18)11(14(19)20)8(5-15)6-16/h3-4,8,11-12,15-18H,5-6H2,1-2H3,(H,19,20)
• InChI Key: SZHZWKIXPSFFMZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₀O₈
• Molecular Weight: 316.30 g/mol
• Exact Mass: 316.11581759 g/mol
• Topological Polar Surface Area (TPSA): 137.00 Ų
• XlogP: -0.90
• Atomic LogP (AlogP): -0.26
• H-Bond Acceptor: 7
• H-Bond Donor: 5
• Rotatable Bonds: 8

Synonyms

• CHEMBL2334858
• 4-hydroxy-2-[hydroxy-(3-hydroxy-4,5-dimethoxy-phenyl)methyl]-3-(hydroxymethyl)butanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7989	79.89%
Caco-2	-	0.7175	71.75%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7587	75.87%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8824	88.24%
OATP1B3 inhibitior	+	0.9664	96.64%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.7591	75.91%
P-glycoprotein inhibitior	-	0.9261	92.61%
P-glycoprotein substrate	-	0.8680	86.80%
CYP3A4 substrate	-	0.5817	58.17%
CYP2C9 substrate	+	0.6027	60.27%
CYP2D6 substrate	-	0.8048	80.48%
CYP3A4 inhibition	-	0.9142	91.42%
CYP2C9 inhibition	-	0.8379	83.79%
CYP2C19 inhibition	-	0.9150	91.50%
CYP2D6 inhibition	-	0.9417	94.17%
CYP1A2 inhibition	-	0.7410	74.10%
CYP2C8 inhibition	-	0.7443	74.43%
CYP inhibitory promiscuity	-	0.8025	80.25%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8323	83.23%
Carcinogenicity (trinary)	Non-required	0.7734	77.34%
Eye corrosion	-	0.9638	96.38%
Eye irritation	-	0.9113	91.13%
Skin irritation	-	0.6944	69.44%
Skin corrosion	-	0.9605	96.05%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3711	37.11%
Micronuclear	-	0.6986	69.86%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.7429	74.29%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8942	89.42%
Acute Oral Toxicity (c)	III	0.7595	75.95%
Estrogen receptor binding	-	0.5621	56.21%
Androgen receptor binding	-	0.5125	51.25%
Thyroid receptor binding	+	0.5377	53.77%
Glucocorticoid receptor binding	-	0.5128	51.28%
Aromatase binding	-	0.6611	66.11%
PPAR gamma	-	0.5500	55.00%
Honey bee toxicity	-	0.9310	93.10%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.7602	76.02%

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	97.77%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	95.66%	90.20%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.19%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.61%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.88%	96.00%
CHEMBL2581	P07339	Cathepsin D	88.31%	98.95%
CHEMBL2535	P11166	Glucose transporter	86.02%	98.75%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.57%	94.08%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.37%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.54%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.54%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.15%	85.14%
CHEMBL4208	P20618	Proteasome component C5	82.50%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.27%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71577011
• LOTUS: LTS0222300
• wikiData: Q105264130