Azanium;9-oxoxanthene-4-carboxylate

Details

• Internal ID: 742333c5-4e68-4e95-a888-57b701850c54
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Xanthones
• IUPAC Name: azanium;9-oxoxanthene-4-carboxylate
• SMILES (Canonical): C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)[O-].[NH4+]
• SMILES (Isomeric): C1=CC=C2C(=C1)C(=O)C3=C(O2)C(=CC=C3)C(=O)[O-].[NH4+]
• InChI: InChI=1S/C14H8O4.H3N/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);1H3
• InChI Key: XLBSEHQQUZRZPS-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₁NO₄
• Molecular Weight: 257.24 g/mol
• Exact Mass: 257.06880783 g/mol
• Topological Polar Surface Area (TPSA): 67.40 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): 1.69
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9519	95.19%
Caco-2	-	0.7011	70.11%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.8429	84.29%
Subcellular localzation	Lysosomes	0.4807	48.07%
OATP2B1 inhibitior	-	0.7246	72.46%
OATP1B1 inhibitior	+	0.9377	93.77%
OATP1B3 inhibitior	+	0.9802	98.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.7716	77.16%
P-glycoprotein inhibitior	-	0.9006	90.06%
P-glycoprotein substrate	-	0.9192	91.92%
CYP3A4 substrate	-	0.5472	54.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8449	84.49%
CYP3A4 inhibition	-	0.6694	66.94%
CYP2C9 inhibition	-	0.7834	78.34%
CYP2C19 inhibition	-	0.8195	81.95%
CYP2D6 inhibition	-	0.8668	86.68%
CYP1A2 inhibition	+	0.6540	65.40%
CYP2C8 inhibition	-	0.8247	82.47%
CYP inhibitory promiscuity	-	0.8443	84.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9413	94.13%
Carcinogenicity (trinary)	Non-required	0.5619	56.19%
Eye corrosion	-	0.9557	95.57%
Eye irritation	+	0.9511	95.11%
Skin irritation	-	0.5805	58.05%
Skin corrosion	-	0.9727	97.27%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.9479	94.79%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.5500	55.00%
skin sensitisation	-	0.9185	91.85%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.6772	67.72%
Acute Oral Toxicity (c)	III	0.5291	52.91%
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	-	0.9399	93.99%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.8913	89.13%

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	96.25%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.10%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.84%	99.23%
CHEMBL2581	P07339	Cathepsin D	89.72%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.86%	89.00%
CHEMBL2535	P11166	Glucose transporter	84.58%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	84.33%	94.73%

Plants that contains it

• Rubia cordifolia

Cross-Links

• PubChem: 5351505
• NPASS: NPC179039