Isohemipinsaure

Details

• Internal ID: 5f1369f2-c34e-40a5-8a23-b39105a57410
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Phthalic acid and derivatives > M-phthalic acid and derivatives
• IUPAC Name: 4,5-dimethoxybenzene-1,3-dicarboxylic acid
• SMILES (Canonical): COC1=CC(=CC(=C1OC)C(=O)O)C(=O)O
• SMILES (Isomeric): COC1=CC(=CC(=C1OC)C(=O)O)C(=O)O
• InChI: InChI=1S/C10H10O6/c1-15-7-4-5(9(11)12)3-6(10(13)14)8(7)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
• InChI Key: CXAGSQYSJIQUGD-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₀O₆
• Molecular Weight: 226.18 g/mol
• Exact Mass: 226.04773803 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 0.90
• Atomic LogP (AlogP): 1.10
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• i-Hemipinic acid
• SCHEMBL1613893
• DTXSID501266161
• 4,5-Dimethoxy-1,3-benzenedicarboxylic acid
• 485-38-1

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9486	94.86%
Caco-2	-	0.5986	59.86%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.8000	80.00%
Subcellular localzation	Mitochondria	0.8795	87.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9329	93.29%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9628	96.28%
P-glycoprotein inhibitior	-	0.9394	93.94%
P-glycoprotein substrate	-	0.9714	97.14%
CYP3A4 substrate	-	0.7680	76.80%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.9719	97.19%
CYP2C9 inhibition	-	0.9023	90.23%
CYP2C19 inhibition	-	0.9189	91.89%
CYP2D6 inhibition	-	0.9147	91.47%
CYP1A2 inhibition	-	0.9035	90.35%
CYP2C8 inhibition	-	0.6379	63.79%
CYP inhibitory promiscuity	-	0.9504	95.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6884	68.84%
Carcinogenicity (trinary)	Non-required	0.7273	72.73%
Eye corrosion	-	0.6659	66.59%
Eye irritation	+	0.9928	99.28%
Skin irritation	+	0.5446	54.46%
Skin corrosion	-	0.8751	87.51%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7601	76.01%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.5750	57.50%
skin sensitisation	-	0.8472	84.72%
Respiratory toxicity	-	0.7222	72.22%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.4755	47.55%
Acute Oral Toxicity (c)	II	0.6071	60.71%
Estrogen receptor binding	+	0.6642	66.42%
Androgen receptor binding	-	0.8312	83.12%
Thyroid receptor binding	-	0.6984	69.84%
Glucocorticoid receptor binding	-	0.5397	53.97%
Aromatase binding	-	0.6365	63.65%
PPAR gamma	-	0.7478	74.78%
Honey bee toxicity	-	0.9700	97.00%
Biodegradation	+	0.5750	57.50%
Crustacea aquatic toxicity	-	0.9100	91.00%
Fish aquatic toxicity	+	0.9355	93.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.33%	87.67%
CHEMBL2535	P11166	Glucose transporter	89.44%	98.75%
CHEMBL1255126	O15151	Protein Mdm4	89.06%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.14%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.32%	94.42%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	86.90%	81.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	85.87%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.28%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.61%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.34%	93.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.01%	96.00%

Plants that contains it

• Aloe microstigma
• Chrozophora plicata
• Papaver somniferum

Cross-Links

• PubChem: 12311017
• NPASS: NPC74368