Corynechromone K

Details

• Internal ID: c1903620-04d6-405b-87d0-0b200adfe8a4
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: ethyl 2-(7-hydroxy-2-methyl-4-oxochromen-5-yl)acetate
• SMILES (Canonical): CCOC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)C
• SMILES (Isomeric): CCOC(=O)CC1=C2C(=CC(=C1)O)OC(=CC2=O)C
• InChI: InChI=1S/C14H14O5/c1-3-18-13(17)6-9-5-10(15)7-12-14(9)11(16)4-8(2)19-12/h4-5,7,15H,3,6H2,1-2H3
• InChI Key: JDAQOUFMQLRUAS-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₅
• Molecular Weight: 262.26 g/mol
• Exact Mass: 262.08412354 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 1.70
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 3

Synonyms

• CHEMBL3426567

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9503	95.03%
Caco-2	+	0.6555	65.55%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7562	75.62%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8947	89.47%
OATP1B3 inhibitior	+	0.9352	93.52%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8869	88.69%
P-glycoprotein inhibitior	-	0.8657	86.57%
P-glycoprotein substrate	-	0.9361	93.61%
CYP3A4 substrate	+	0.5130	51.30%
CYP2C9 substrate	+	0.6334	63.34%
CYP2D6 substrate	-	0.8711	87.11%
CYP3A4 inhibition	-	0.5984	59.84%
CYP2C9 inhibition	+	0.8142	81.42%
CYP2C19 inhibition	+	0.7054	70.54%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.5409	54.09%
CYP2C8 inhibition	-	0.5874	58.74%
CYP inhibitory promiscuity	+	0.5450	54.50%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9113	91.13%
Carcinogenicity (trinary)	Non-required	0.6195	61.95%
Eye corrosion	-	0.9836	98.36%
Eye irritation	+	0.7173	71.73%
Skin irritation	-	0.8584	85.84%
Skin corrosion	-	0.9709	97.09%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4023	40.23%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.9138	91.38%
Respiratory toxicity	-	0.6222	62.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	+	0.4638	46.38%
Acute Oral Toxicity (c)	III	0.6071	60.71%
Estrogen receptor binding	+	0.7081	70.81%
Androgen receptor binding	+	0.6235	62.35%
Thyroid receptor binding	-	0.7542	75.42%
Glucocorticoid receptor binding	+	0.7547	75.47%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.5604	56.04%
Honey bee toxicity	-	0.9087	90.87%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9713	97.13%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL230	P35354	Cyclooxygenase-2	96.84%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	96.07%	94.73%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.89%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.18%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.65%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.43%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.83%	90.71%
CHEMBL2581	P07339	Cathepsin D	87.66%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.16%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.08%	96.95%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	83.28%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.42%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118737288
• LOTUS: LTS0178552
• wikiData: Q104169396