Tramesanguin

Details

• Internal ID: 66388f13-745a-456d-ba43-23e8cd7b3c3a
• Taxonomy: Organoheterocyclic compounds > Benzoxazines > Phenoxazines
• IUPAC Name: 8-amino-9-formyl-7-oxophenoxazine-1-carboxylic acid
• InChI: InChI=1S/C14H8N2O5/c15-11-7(5-17)13-10(4-8(11)18)21-9-3-1-2-6(14(19)20)12(9)16-13/h1-5H,15H2,(H,19,20)
• InChI Key: UBLBKPOVGFNTLW-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₈N₂O₅
• Molecular Weight: 284.22 g/mol
• Exact Mass: 284.04332136 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: 0.80
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

• 34083-17-5
• SCHEMBL11948159

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9023	90.23%
Caco-2	-	0.8467	84.67%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.4636	46.36%
OATP2B1 inhibitior	-	0.7085	70.85%
OATP1B1 inhibitior	+	0.9182	91.82%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.7916	79.16%
P-glycoprotein inhibitior	-	0.8724	87.24%
P-glycoprotein substrate	-	0.8137	81.37%
CYP3A4 substrate	-	0.6128	61.28%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.6947	69.47%
CYP2C19 inhibition	-	0.6397	63.97%
CYP2D6 inhibition	-	0.8758	87.58%
CYP1A2 inhibition	+	0.7779	77.79%
CYP2C8 inhibition	-	0.6171	61.71%
CYP inhibitory promiscuity	-	0.8844	88.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6381	63.81%
Eye corrosion	-	0.9947	99.47%
Eye irritation	-	0.5381	53.81%
Skin irritation	-	0.8163	81.63%
Skin corrosion	-	0.9694	96.94%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8783	87.83%
Micronuclear	+	0.9400	94.00%
Hepatotoxicity	+	0.8125	81.25%
skin sensitisation	-	0.8980	89.80%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6178	61.78%
Acute Oral Toxicity (c)	III	0.5329	53.29%
Estrogen receptor binding	+	0.6372	63.72%
Androgen receptor binding	+	0.8596	85.96%
Thyroid receptor binding	-	0.6686	66.86%
Glucocorticoid receptor binding	+	0.7836	78.36%
Aromatase binding	+	0.7067	70.67%
PPAR gamma	+	0.8199	81.99%
Honey bee toxicity	-	0.9287	92.87%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.5063	50.63%

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	95.25%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	94.05%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.46%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.11%	87.67%
CHEMBL4040	P28482	MAP kinase ERK2	90.40%	83.82%
CHEMBL3891	P07384	Calpain 1	89.04%	93.04%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.66%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	88.50%	81.11%
CHEMBL1811	P34995	Prostanoid EP1 receptor	86.62%	95.71%
CHEMBL2581	P07339	Cathepsin D	85.38%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.29%	94.73%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.09%	97.36%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.33%	96.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 58535247
• LOTUS: LTS0208020
• wikiData: Q75068862