Schizopeltic acid

Details

• Internal ID: 8816be27-4578-4762-aafd-2c998756261c
• Taxonomy: Organoheterocyclic compounds > Benzofurans > Dibenzofurans
• IUPAC Name: 1,7-dimethoxy-8-methoxycarbonyl-3,9-dimethyldibenzofuran-4-carboxylic acid
• SMILES (Canonical): CC1=CC(=C2C3=C(C(=C(C=C3OC2=C1C(=O)O)OC)C(=O)OC)C)OC
• SMILES (Isomeric): CC1=CC(=C2C3=C(C(=C(C=C3OC2=C1C(=O)O)OC)C(=O)OC)C)OC
• InChI: InChI=1S/C19H18O7/c1-8-6-10(23-3)16-14-9(2)15(19(22)25-5)11(24-4)7-12(14)26-17(16)13(8)18(20)21/h6-7H,1-5H3,(H,20,21)
• InChI Key: WBIQYHZEYQDKCL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₇
• Molecular Weight: 358.30 g/mol
• Exact Mass: 358.10525291 g/mol
• Topological Polar Surface Area (TPSA): 95.20 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 3.70
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEBI:144299

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9881	98.81%
Caco-2	+	0.7189	71.89%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.7234	72.34%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	+	0.8970	89.70%
OATP1B3 inhibitior	+	0.8949	89.49%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.4711	47.11%
P-glycoprotein inhibitior	-	0.5589	55.89%
P-glycoprotein substrate	-	0.7382	73.82%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	0.6063	60.63%
CYP2D6 substrate	-	0.9045	90.45%
CYP3A4 inhibition	-	0.8598	85.98%
CYP2C9 inhibition	-	0.5947	59.47%
CYP2C19 inhibition	-	0.8964	89.64%
CYP2D6 inhibition	-	0.9385	93.85%
CYP1A2 inhibition	+	0.8469	84.69%
CYP2C8 inhibition	+	0.6062	60.62%
CYP inhibitory promiscuity	-	0.6062	60.62%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9143	91.43%
Carcinogenicity (trinary)	Danger	0.3993	39.93%
Eye corrosion	-	0.9849	98.49%
Eye irritation	+	0.5732	57.32%
Skin irritation	-	0.8124	81.24%
Skin corrosion	-	0.9837	98.37%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5910	59.10%
Micronuclear	+	0.8059	80.59%
Hepatotoxicity	+	0.5403	54.03%
skin sensitisation	-	0.9307	93.07%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.7207	72.07%
Acute Oral Toxicity (c)	II	0.6877	68.77%
Estrogen receptor binding	+	0.7086	70.86%
Androgen receptor binding	+	0.6175	61.75%
Thyroid receptor binding	-	0.5521	55.21%
Glucocorticoid receptor binding	-	0.4703	47.03%
Aromatase binding	+	0.6019	60.19%
PPAR gamma	+	0.8061	80.61%
Honey bee toxicity	-	0.8759	87.59%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9844	98.44%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.79%	81.11%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.06%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.67%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.24%	99.23%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.45%	96.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	87.33%	87.67%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.17%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.86%	99.17%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.82%	94.42%
CHEMBL1255126	O15151	Protein Mdm4	86.28%	90.20%
CHEMBL3401	O75469	Pregnane X receptor	85.84%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	83.43%	83.82%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.17%	95.50%
CHEMBL3194	P02766	Transthyretin	82.70%	90.71%
CHEMBL2535	P11166	Glucose transporter	81.12%	98.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101967024
• LOTUS: LTS0226193
• wikiData: Q104252240