Corynechromone L

Details

• Internal ID: 4b303701-5bbe-4208-8a0f-619c9f4375a1
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-methylpropyl 2-(7-hydroxy-2-methyl-4-oxochromen-5-yl)acetate
• InChI: InChI=1S/C16H18O5/c1-9(2)8-20-15(19)6-11-5-12(17)7-14-16(11)13(18)4-10(3)21-14/h4-5,7,9,17H,6,8H2,1-3H3
• InChI Key: KBBZDBRZSVONMK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₅
• Molecular Weight: 290.31 g/mol
• Exact Mass: 290.11542367 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 4

Synonyms

• CHEMBL3426568

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9373	93.73%
Caco-2	+	0.8313	83.13%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8043	80.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8813	88.13%
OATP1B3 inhibitior	+	0.9109	91.09%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7482	74.82%
P-glycoprotein inhibitior	-	0.7392	73.92%
P-glycoprotein substrate	-	0.8482	84.82%
CYP3A4 substrate	+	0.5339	53.39%
CYP2C9 substrate	+	0.6586	65.86%
CYP2D6 substrate	-	0.8686	86.86%
CYP3A4 inhibition	-	0.7926	79.26%
CYP2C9 inhibition	+	0.7167	71.67%
CYP2C19 inhibition	+	0.5624	56.24%
CYP2D6 inhibition	-	0.8612	86.12%
CYP1A2 inhibition	-	0.5181	51.81%
CYP2C8 inhibition	-	0.7723	77.23%
CYP inhibitory promiscuity	-	0.7596	75.96%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.6077	60.77%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.5779	57.79%
Skin irritation	-	0.8831	88.31%
Skin corrosion	-	0.9750	97.50%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7536	75.36%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.7232	72.32%
Acute Oral Toxicity (c)	III	0.6021	60.21%
Estrogen receptor binding	-	0.4789	47.89%
Androgen receptor binding	+	0.6878	68.78%
Thyroid receptor binding	-	0.6248	62.48%
Glucocorticoid receptor binding	+	0.5676	56.76%
Aromatase binding	+	0.5252	52.52%
PPAR gamma	-	0.5235	52.35%
Honey bee toxicity	-	0.9056	90.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9848	98.48%

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	96.94%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	95.35%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.15%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.68%	90.71%
CHEMBL230	P35354	Cyclooxygenase-2	92.05%	89.63%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.25%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.94%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.81%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.26%	94.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.74%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.43%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.03%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.98%	99.15%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118737289
• LOTUS: LTS0219998
• wikiData: Q77425129