Coniothyrione

Details

• Internal ID: 7cb0d972-8ae5-4957-a5b0-21e53422b2d0
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: methyl 2-chloro-1,8-dihydroxy-9-oxocyclopenta[b]chromene-1-carboxylate
• SMILES (Canonical): COC(=O)C1(C(=CC2=C1C(=O)C3=C(C=CC=C3O2)O)Cl)O
• SMILES (Isomeric): COC(=O)C1(C(=CC2=C1C(=O)C3=C(C=CC=C3O2)O)Cl)O
• InChI: InChI=1S/C14H9ClO6/c1-20-13(18)14(19)9(15)5-8-11(14)12(17)10-6(16)3-2-4-7(10)21-8/h2-5,16,19H,1H3
• InChI Key: BRVCZJVNBKLHKH-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₉ClO₆
• Molecular Weight: 308.67 g/mol
• Exact Mass: 308.0087657 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.45
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 1

Synonyms

• methyl 2-chloro-1,8-dihydroxy-9-oxocyclopenta[b]chromene-1-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9830	98.30%
Caco-2	+	0.5937	59.37%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.8143	81.43%
Subcellular localzation	Mitochondria	0.6103	61.03%
OATP2B1 inhibitior	-	0.7093	70.93%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.7000	70.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6880	68.80%
P-glycoprotein inhibitior	-	0.7081	70.81%
P-glycoprotein substrate	-	0.7898	78.98%
CYP3A4 substrate	+	0.6163	61.63%
CYP2C9 substrate	-	0.5774	57.74%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.7186	71.86%
CYP2C9 inhibition	-	0.5106	51.06%
CYP2C19 inhibition	+	0.5538	55.38%
CYP2D6 inhibition	-	0.8508	85.08%
CYP1A2 inhibition	-	0.7616	76.16%
CYP2C8 inhibition	-	0.5709	57.09%
CYP inhibitory promiscuity	+	0.5929	59.29%
UGT catelyzed	+	0.5362	53.62%
Carcinogenicity (binary)	-	0.8286	82.86%
Carcinogenicity (trinary)	Danger	0.7396	73.96%
Eye corrosion	-	0.9842	98.42%
Eye irritation	+	0.6098	60.98%
Skin irritation	-	0.6660	66.60%
Skin corrosion	-	0.9328	93.28%
Ames mutagenesis	+	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7553	75.53%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.8058	80.58%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	+	0.5474	54.74%
Acute Oral Toxicity (c)	III	0.5325	53.25%
Estrogen receptor binding	+	0.9125	91.25%
Androgen receptor binding	+	0.6906	69.06%
Thyroid receptor binding	+	0.7067	70.67%
Glucocorticoid receptor binding	+	0.9399	93.99%
Aromatase binding	+	0.7569	75.69%
PPAR gamma	+	0.9191	91.91%
Honey bee toxicity	-	0.9303	93.03%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9935	99.35%

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	99.32%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.91%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.05%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.80%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.71%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.28%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	90.74%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	84.51%	85.30%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	83.92%	92.88%
CHEMBL340	P08684	Cytochrome P450 3A4	81.14%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16216412
• LOTUS: LTS0192566
• wikiData: Q77422730