Corynechromone F

Details

• Internal ID: 7e27842c-254e-46c0-8c3a-c5e983f42806
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[(2S)-7-hydroxy-2-[(2S)-2-hydroxypropyl]-4-oxo-2,3-dihydrochromen-5-yl]acetic acid
• InChI: InChI=1S/C14H16O6/c1-7(15)2-10-6-11(17)14-8(4-13(18)19)3-9(16)5-12(14)20-10/h3,5,7,10,15-16H,2,4,6H2,1H3,(H,18,19)/t7-,10-/m0/s1
• InChI Key: VMBNMKOHRHPMEP-XVKPBYJWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₆O₆
• Molecular Weight: 280.27 g/mol
• Exact Mass: 280.09468823 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): 1.12
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 4

Synonyms

• CHEMBL3426562

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9332	93.32%
Caco-2	-	0.6007	60.07%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7134	71.34%
OATP2B1 inhibitior	-	0.8607	86.07%
OATP1B1 inhibitior	+	0.9101	91.01%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9267	92.67%
P-glycoprotein inhibitior	-	0.9579	95.79%
P-glycoprotein substrate	-	0.8193	81.93%
CYP3A4 substrate	-	0.5453	54.53%
CYP2C9 substrate	-	0.7746	77.46%
CYP2D6 substrate	-	0.8274	82.74%
CYP3A4 inhibition	-	0.7476	74.76%
CYP2C9 inhibition	-	0.6740	67.40%
CYP2C19 inhibition	-	0.8939	89.39%
CYP2D6 inhibition	-	0.9052	90.52%
CYP1A2 inhibition	-	0.6690	66.90%
CYP2C8 inhibition	-	0.8336	83.36%
CYP inhibitory promiscuity	-	0.9142	91.42%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9213	92.13%
Carcinogenicity (trinary)	Non-required	0.6220	62.20%
Eye corrosion	-	0.9845	98.45%
Eye irritation	+	0.6995	69.95%
Skin irritation	-	0.6876	68.76%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7677	76.77%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	+	0.5370	53.70%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6367	63.67%
Acute Oral Toxicity (c)	I	0.5369	53.69%
Estrogen receptor binding	-	0.5341	53.41%
Androgen receptor binding	+	0.5774	57.74%
Thyroid receptor binding	-	0.6217	62.17%
Glucocorticoid receptor binding	+	0.7307	73.07%
Aromatase binding	-	0.5975	59.75%
PPAR gamma	+	0.7122	71.22%
Honey bee toxicity	-	0.9122	91.22%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9287	92.87%

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	98.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.79%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.39%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.69%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.33%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.03%	90.71%
CHEMBL4208	P20618	Proteasome component C5	88.89%	90.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.79%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.76%	99.15%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.92%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.95%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	82.94%	94.73%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.56%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.14%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101911798
• LOTUS: LTS0266214
• wikiData: Q75059801