2-Methyl-4-oxo-4H-chromene-8-carboxylic Acid

Details

• Internal ID: 5ddb03a0-29f5-48dc-a61a-3059d1b479b9
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2-methyl-4-oxochromene-8-carboxylic acid
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C(=CC=C2)C(=O)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C(=CC=C2)C(=O)O
• InChI: InChI=1S/C11H8O4/c1-6-5-9(12)7-3-2-4-8(11(13)14)10(7)15-6/h2-5H,1H3,(H,13,14)
• InChI Key: SDGNQRWQQDYLDL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₈O₄
• Molecular Weight: 204.18 g/mol
• Exact Mass: 204.04225873 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.80
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 1276540-91-0
• SY310913

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9782	97.82%
Caco-2	-	0.6046	60.46%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6273	62.73%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9917	99.17%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9278	92.78%
P-glycoprotein inhibitior	-	0.9249	92.49%
P-glycoprotein substrate	-	0.9071	90.71%
CYP3A4 substrate	-	0.6235	62.35%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9213	92.13%
CYP3A4 inhibition	-	0.7403	74.03%
CYP2C9 inhibition	-	0.8010	80.10%
CYP2C19 inhibition	-	0.9709	97.09%
CYP2D6 inhibition	-	0.9709	97.09%
CYP1A2 inhibition	+	0.5152	51.52%
CYP2C8 inhibition	-	0.8471	84.71%
CYP inhibitory promiscuity	-	0.9431	94.31%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5312	53.12%
Eye corrosion	-	0.9553	95.53%
Eye irritation	+	0.9733	97.33%
Skin irritation	+	0.5366	53.66%
Skin corrosion	-	0.9632	96.32%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9152	91.52%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.9573	95.73%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	-	0.6139	61.39%
Acute Oral Toxicity (c)	III	0.8068	80.68%
Estrogen receptor binding	-	0.5792	57.92%
Androgen receptor binding	+	0.7194	71.94%
Thyroid receptor binding	-	0.7068	70.68%
Glucocorticoid receptor binding	+	0.6731	67.31%
Aromatase binding	-	0.5795	57.95%
PPAR gamma	-	0.5669	56.69%
Honey bee toxicity	-	0.9863	98.63%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.9000	90.00%
Fish aquatic toxicity	+	0.9241	92.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.27%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	95.35%	94.73%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.22%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.45%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.37%	81.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.20%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.23%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.04%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	86.38%	93.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	84.14%	95.71%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%
CHEMBL3202	P48147	Prolyl endopeptidase	80.48%	90.65%

Plants that contains it

• Plumbago indica

Cross-Links

• PubChem: 129990424
• LOTUS: LTS0246292
• wikiData: Q105250641