Sarubicin B

Details

• Internal ID: f7fa7cb4-c482-4d60-a3f1-3b964e3e49c7
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 5-acetyl-1-hydroxy-3-imino-4-oxonaphthalene-2-carboxamide
• InChI: InChI=1S/C13H10N2O4/c1-5(16)6-3-2-4-7-8(6)12(18)10(14)9(11(7)17)13(15)19/h2-4,14,17H,1H3,(H2,15,19)
• InChI Key: YKJQUOFKMCKKGM-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀N₂O₄
• Molecular Weight: 258.23 g/mol
• Exact Mass: 258.06405680 g/mol
• Topological Polar Surface Area (TPSA): 121.00 Ų
• XlogP: 0.30
• Atomic LogP (AlogP): 0.86
• H-Bond Acceptor: 5
• H-Bond Donor: 3
• Rotatable Bonds: 2

Synonyms

• 84745-01-7
• 2-Naphthalenecarboxamide, 5-acetyl-3-amino-1,4-dihydro-1,4-dioxo-
• 5-acetyl-3-amino-1,4-dioxonaphthalene-2-carboxamide
• CHEMBL5179409
• DTXSID101005048
• 5-acetyl-1-hydroxy-3-imino-4-oxonaphthalene-2-carboxamide
• 5-Acetyl-3-amino-1,4-dioxo-1,4-dihydronaphthalene-2-carboximidic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9593	95.93%
Caco-2	-	0.7216	72.16%
Blood Brain Barrier	-	0.5129	51.29%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.5544	55.44%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9327	93.27%
OATP1B3 inhibitior	+	0.9502	95.02%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9838	98.38%
BSEP inhibitior	-	0.8873	88.73%
P-glycoprotein inhibitior	-	0.8888	88.88%
P-glycoprotein substrate	-	0.6127	61.27%
CYP3A4 substrate	-	0.5664	56.64%
CYP2C9 substrate	-	0.8081	80.81%
CYP2D6 substrate	-	0.8839	88.39%
CYP3A4 inhibition	-	0.7165	71.65%
CYP2C9 inhibition	-	0.8388	83.88%
CYP2C19 inhibition	-	0.7635	76.35%
CYP2D6 inhibition	-	0.8811	88.11%
CYP1A2 inhibition	+	0.7608	76.08%
CYP2C8 inhibition	-	0.7745	77.45%
CYP inhibitory promiscuity	+	0.5643	56.43%
UGT catelyzed	+	0.9000	90.00%
Carcinogenicity (binary)	-	0.6993	69.93%
Carcinogenicity (trinary)	Non-required	0.6165	61.65%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.5253	52.53%
Skin irritation	-	0.8133	81.33%
Skin corrosion	-	0.9556	95.56%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.8254	82.54%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8724	87.24%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	+	0.7642	76.42%
Acute Oral Toxicity (c)	III	0.5237	52.37%
Estrogen receptor binding	+	0.8300	83.00%
Androgen receptor binding	-	0.5242	52.42%
Thyroid receptor binding	-	0.6473	64.73%
Glucocorticoid receptor binding	+	0.7009	70.09%
Aromatase binding	-	0.5420	54.20%
PPAR gamma	+	0.6301	63.01%
Honey bee toxicity	-	0.9378	93.78%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7700	77.00%
Fish aquatic toxicity	+	0.9004	90.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	94.29%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.32%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.99%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.58%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	86.85%	94.73%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.27%	93.03%
CHEMBL2535	P11166	Glucose transporter	85.88%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	82.83%	94.42%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.73%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135718464
• LOTUS: LTS0263336
• wikiData: Q77310692