Methyl 2,4-diformyl-3,5-dihydroxybenzoate

Details

• Internal ID: be8399bd-41d9-4db5-ae34-005adb028721
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters > m-Hydroxybenzoic acid esters
• IUPAC Name: methyl 2,4-diformyl-3,5-dihydroxybenzoate
• SMILES (Canonical): COC(=O)C1=CC(=C(C(=C1C=O)O)C=O)O
• SMILES (Isomeric): COC(=O)C1=CC(=C(C(=C1C=O)O)C=O)O
• InChI: InChI=1S/C10H8O6/c1-16-10(15)5-2-8(13)7(4-12)9(14)6(5)3-11/h2-4,13-14H,1H3
• InChI Key: RWCSOSQCVQPRGS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₈O₆
• Molecular Weight: 224.17 g/mol
• Exact Mass: 224.03208797 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.10
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9294	92.94%
Caco-2	+	0.5885	58.85%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.8739	87.39%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8183	81.83%
OATP1B3 inhibitior	+	0.9481	94.81%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9514	95.14%
P-glycoprotein inhibitior	-	0.9551	95.51%
P-glycoprotein substrate	-	0.9458	94.58%
CYP3A4 substrate	-	0.6219	62.19%
CYP2C9 substrate	-	0.6294	62.94%
CYP2D6 substrate	-	0.8596	85.96%
CYP3A4 inhibition	-	0.9220	92.20%
CYP2C9 inhibition	-	0.6586	65.86%
CYP2C19 inhibition	-	0.8648	86.48%
CYP2D6 inhibition	-	0.9500	95.00%
CYP1A2 inhibition	-	0.8563	85.63%
CYP2C8 inhibition	-	0.7298	72.98%
CYP inhibitory promiscuity	-	0.9137	91.37%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6996	69.96%
Carcinogenicity (trinary)	Non-required	0.7779	77.79%
Eye corrosion	-	0.7984	79.84%
Eye irritation	+	0.9676	96.76%
Skin irritation	+	0.5877	58.77%
Skin corrosion	-	0.8148	81.48%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7969	79.69%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5935	59.35%
skin sensitisation	-	0.8581	85.81%
Respiratory toxicity	-	0.8111	81.11%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.5847	58.47%
Acute Oral Toxicity (c)	II	0.6350	63.50%
Estrogen receptor binding	+	0.9004	90.04%
Androgen receptor binding	-	0.5703	57.03%
Thyroid receptor binding	-	0.6155	61.55%
Glucocorticoid receptor binding	+	0.5707	57.07%
Aromatase binding	-	0.5216	52.16%
PPAR gamma	-	0.7431	74.31%
Honey bee toxicity	-	0.9468	94.68%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7900	79.00%
Fish aquatic toxicity	+	0.9240	92.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1163101	O75460	Serine/threonine-protein kinase/endoribonuclease IRE1	99.02%	98.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.53%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.79%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.44%	96.09%
CHEMBL2581	P07339	Cathepsin D	87.46%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.22%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.64%	94.42%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.92%	94.45%
CHEMBL2535	P11166	Glucose transporter	81.30%	98.75%
CHEMBL3194	P02766	Transthyretin	80.66%	90.71%

Plants that contains it

• Clibadium microcephalum
• Globularia nudicaulis
• Helianthus pumilus
• Leucas aspera
• Stemona parviflora

Cross-Links

• PubChem: 102516032
• NPASS: NPC141324
• LOTUS: LTS0058479
• wikiData: Q77384653