Kynapcin-13

Details

• Internal ID: 6dd7af9a-9e74-4a29-afd4-d1601969bf88
• Taxonomy: Organoheterocyclic compounds > Benzofurans
• IUPAC Name: dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate
• SMILES (Canonical): COC(=O)C1=C(OC2=CC(=C(C=C21)O)O)C(=O)OC
• SMILES (Isomeric): COC(=O)C1=C(OC2=CC(=C(C=C21)O)O)C(=O)OC
• InChI: InChI=1S/C12H10O7/c1-17-11(15)9-5-3-6(13)7(14)4-8(5)19-10(9)12(16)18-2/h3-4,13-14H,1-2H3
• InChI Key: CGSINLRWTHVPKP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₀O₇
• Molecular Weight: 266.20 g/mol
• Exact Mass: 266.04265265 g/mol
• Topological Polar Surface Area (TPSA): 106.00 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.42
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• Dimethyl 5,6-dihydroxy-1-benzofuran-2,3-dicarboxylate
• RefChem:151603
• CHEBI:207107
• HY-N15009
• dimethyl 5,6-dihydroxy-1-benzouran-2,3-dicarboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9353	93.53%
Caco-2	-	0.5550	55.50%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7356	73.56%
OATP2B1 inhibitior	-	0.8625	86.25%
OATP1B1 inhibitior	+	0.9366	93.66%
OATP1B3 inhibitior	+	0.9065	90.65%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9120	91.20%
P-glycoprotein inhibitior	-	0.7779	77.79%
P-glycoprotein substrate	-	0.8882	88.82%
CYP3A4 substrate	-	0.5461	54.61%
CYP2C9 substrate	-	0.8071	80.71%
CYP2D6 substrate	-	0.8426	84.26%
CYP3A4 inhibition	-	0.9143	91.43%
CYP2C9 inhibition	-	0.8189	81.89%
CYP2C19 inhibition	-	0.7522	75.22%
CYP2D6 inhibition	-	0.9302	93.02%
CYP1A2 inhibition	+	0.5499	54.99%
CYP2C8 inhibition	-	0.6175	61.75%
CYP inhibitory promiscuity	-	0.8660	86.60%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9083	90.83%
Carcinogenicity (trinary)	Non-required	0.5398	53.98%
Eye corrosion	-	0.9685	96.85%
Eye irritation	+	0.9530	95.30%
Skin irritation	-	0.7063	70.63%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6847	68.47%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6052	60.52%
skin sensitisation	-	0.8416	84.16%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6443	64.43%
Acute Oral Toxicity (c)	II	0.4698	46.98%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	+	0.7122	71.22%
Thyroid receptor binding	-	0.6893	68.93%
Glucocorticoid receptor binding	+	0.6340	63.40%
Aromatase binding	-	0.5052	50.52%
PPAR gamma	-	0.6427	64.27%
Honey bee toxicity	-	0.9065	90.65%
Biodegradation	+	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9635	96.35%

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	99.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.41%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	87.27%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.59%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.43%	99.17%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.77%	93.65%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.72%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	80.38%	83.82%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.06%	89.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10333115
• LOTUS: LTS0042972
• wikiData: Q103817730