9-Oxo-9H-xanthene-4-carboxylic acid

Details

• Internal ID: cee20529-bb6a-429e-86b6-c91c251cb077
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: 9-oxoxanthene-4-carboxylic acid
• InChI: InChI=1S/C14H8O4/c15-12-8-4-1-2-7-11(8)18-13-9(12)5-3-6-10(13)14(16)17/h1-7H,(H,16,17)
• InChI Key: OCRPZVVAUXUZID-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈O₄
• Molecular Weight: 240.21 g/mol
• Exact Mass: 240.04225873 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.64
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 9H-xanthene-4-carboxylic acid, 9-oxo-
• 9-Oxoxanthene-4-carboxylic acid
• CHEMBL100265
• SCHEMBL3382080
• OCRPZVVAUXUZID-UHFFFAOYSA-N
• ALBB-036589
• H49352

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9722	97.22%
Caco-2	-	0.7011	70.11%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	+	0.9000	90.00%
Subcellular localzation	Mitochondria	0.5937	59.37%
OATP2B1 inhibitior	-	0.7246	72.46%
OATP1B1 inhibitior	+	0.9444	94.44%
OATP1B3 inhibitior	+	0.9882	98.82%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7716	77.16%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.9344	93.44%
CYP3A4 substrate	-	0.6573	65.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.7302	73.02%
CYP2C9 inhibition	-	0.7492	74.92%
CYP2C19 inhibition	-	0.9383	93.83%
CYP2D6 inhibition	-	0.9536	95.36%
CYP1A2 inhibition	-	0.5932	59.32%
CYP2C8 inhibition	-	0.8361	83.61%
CYP inhibitory promiscuity	-	0.9509	95.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5352	53.52%
Eye corrosion	-	0.9572	95.72%
Eye irritation	+	0.9511	95.11%
Skin irritation	+	0.6319	63.19%
Skin corrosion	-	0.9847	98.47%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9479	94.79%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	+	0.5409	54.09%
skin sensitisation	-	0.9219	92.19%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.5820	58.20%
Acute Oral Toxicity (c)	III	0.5198	51.98%
Estrogen receptor binding	+	0.8108	81.08%
Androgen receptor binding	+	0.6124	61.24%
Thyroid receptor binding	-	0.5197	51.97%
Glucocorticoid receptor binding	+	0.8428	84.28%
Aromatase binding	+	0.8423	84.23%
PPAR gamma	+	0.8272	82.72%
Honey bee toxicity	-	0.9509	95.09%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.8600	86.00%
Fish aquatic toxicity	+	0.9213	92.13%

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	96.07%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.73%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.56%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	93.99%	87.67%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	92.53%	81.11%
CHEMBL2581	P07339	Cathepsin D	90.27%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.31%	95.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.49%	93.00%
CHEMBL3401	O75469	Pregnane X receptor	84.12%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.25%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.94%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.62%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.55%	83.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.07%	94.23%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 410100
• NPASS: NPC287533