Corynechromone I

Details

• Internal ID: d1352476-28de-4656-8f0d-cdf04a64ccb6
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-[(2S)-7-hydroxy-4-oxo-2-(2-oxopropyl)-2,3-dihydrochromen-5-yl]acetic acid
• SMILES (Canonical): CC(=O)CC1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
• SMILES (Isomeric): CC(=O)C[C@H]1CC(=O)C2=C(C=C(C=C2O1)O)CC(=O)O
• InChI: InChI=1S/C14H14O6/c1-7(15)2-10-6-11(17)14-8(4-13(18)19)3-9(16)5-12(14)20-10/h3,5,10,16H,2,4,6H2,1H3,(H,18,19)/t10-/m0/s1
• InChI Key: KOTZBHSMNGETGC-JTQLQIEISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₆
• Molecular Weight: 278.26 g/mol
• Exact Mass: 278.07903816 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): 1.33
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 4

Synonyms

• CHEMBL3426565

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9332	93.32%
Caco-2	-	0.5837	58.37%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7134	71.34%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.8885	88.85%
OATP1B3 inhibitior	+	0.9689	96.89%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	-	0.9487	94.87%
P-glycoprotein inhibitior	-	0.9467	94.67%
P-glycoprotein substrate	-	0.8133	81.33%
CYP3A4 substrate	-	0.5511	55.11%
CYP2C9 substrate	-	0.5698	56.98%
CYP2D6 substrate	-	0.8487	84.87%
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	-	0.7561	75.61%
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	+	0.7001	70.01%
Skin irritation	-	0.6876	68.76%
Skin corrosion	-	0.9214	92.14%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6918	69.18%
Micronuclear	+	0.5359	53.59%
Hepatotoxicity	+	0.6427	64.27%
skin sensitisation	-	0.8648	86.48%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4773	47.73%
Acute Oral Toxicity (c)	I	0.5369	53.69%
Estrogen receptor binding	-	0.4823	48.23%
Androgen receptor binding	+	0.5817	58.17%
Thyroid receptor binding	-	0.7306	73.06%
Glucocorticoid receptor binding	+	0.6403	64.03%
Aromatase binding	-	0.6132	61.32%
PPAR gamma	+	0.6802	68.02%
Honey bee toxicity	-	0.9142	91.42%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	98.53%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.01%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.73%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.80%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.63%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.95%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.43%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.53%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.47%	86.33%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.30%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	82.46%	94.73%
CHEMBL4208	P20618	Proteasome component C5	82.39%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 118737286
• LOTUS: LTS0226319
• wikiData: Q75062864