Strepoxazine A

Details

• Internal ID: 4ab85ad8-1901-49b7-91ab-97c216822e0e
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 9-(1-amino-2-hydroxy-3-methoxy-3-oxoprop-1-enyl)-10H-phenoxazine-4-carboxylic acid
• InChI: InChI=1S/C17H14N2O6/c1-24-17(23)14(20)12(18)8-4-3-7-11-13(8)19-10-6-2-5-9(16(21)22)15(10)25-11/h2-7,19-20H,18H2,1H3,(H,21,22)
• InChI Key: GRLKGORCFLRSIK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₄N₂O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.08518617 g/mol
• Topological Polar Surface Area (TPSA): 131.00 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.59
• H-Bond Acceptor: 7
• H-Bond Donor: 4
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7865	78.65%
Caco-2	-	0.8006	80.06%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	+	0.7429	74.29%
Subcellular localzation	Mitochondria	0.4872	48.72%
OATP2B1 inhibitior	-	0.7150	71.50%
OATP1B1 inhibitior	+	0.9403	94.03%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.5837	58.37%
P-glycoprotein inhibitior	-	0.8290	82.90%
P-glycoprotein substrate	-	0.7290	72.90%
CYP3A4 substrate	-	0.5294	52.94%
CYP2C9 substrate	-	0.7914	79.14%
CYP2D6 substrate	-	0.8700	87.00%
CYP3A4 inhibition	-	0.6705	67.05%
CYP2C9 inhibition	-	0.6521	65.21%
CYP2C19 inhibition	-	0.5357	53.57%
CYP2D6 inhibition	-	0.8530	85.30%
CYP1A2 inhibition	+	0.5571	55.71%
CYP2C8 inhibition	+	0.4651	46.51%
CYP inhibitory promiscuity	+	0.5000	50.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5264	52.64%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8341	83.41%
Skin irritation	-	0.8112	81.12%
Skin corrosion	-	0.9482	94.82%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8456	84.56%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8746	87.46%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.5944	59.44%
Acute Oral Toxicity (c)	III	0.6321	63.21%
Estrogen receptor binding	+	0.8360	83.60%
Androgen receptor binding	+	0.6577	65.77%
Thyroid receptor binding	+	0.5362	53.62%
Glucocorticoid receptor binding	+	0.8787	87.87%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.7350	73.50%
Honey bee toxicity	-	0.9218	92.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	+	0.7481	74.81%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.22%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	96.07%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.94%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.83%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.02%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.99%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.35%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	85.49%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.02%	94.42%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL2535	P11166	Glucose transporter	81.90%	98.75%
CHEMBL4208	P20618	Proteasome component C5	81.07%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139591197
• LOTUS: LTS0178705
• wikiData: Q104167421