Misakimycin

Details

• Internal ID: b878bd89-998b-4d3d-a8a1-57bfbe4d16b6
• Taxonomy: Benzenoids > Naphthalenes > Naphthoquinones
• IUPAC Name: 5-hydroxy-2,7-dimethoxy-6-methylnaphthalene-1,4-dione
• InChI: InChI=1S/C13H12O5/c1-6-9(17-2)4-7-11(12(6)15)8(14)5-10(18-3)13(7)16/h4-5,15H,1-3H3
• InChI Key: GWPDLTIZFFIWSZ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₅
• Molecular Weight: 248.23 g/mol
• Exact Mass: 248.06847348 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.62
• H-Bond Acceptor: 5
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 91776-49-7
• 5-Hydroxy-2,7-dimethoxy-6-methyl-1,4-naphthoquinone
• 1,4-Naphthalenedione, 5-hydroxy-2,7-dimethoxy-6-methyl-
• 5-hydroxy-2,7-dimethoxy-6-methylnaphthalene-1,4-dione
• SCHEMBL9551048
• CHEMBL4873261
• DTXSID70238691
• AKOS030556304

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9962	99.62%
Caco-2	+	0.6698	66.98%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	+	0.7286	72.86%
Subcellular localzation	Mitochondria	0.7664	76.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8961	89.61%
OATP1B3 inhibitior	+	0.9533	95.33%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9205	92.05%
P-glycoprotein inhibitior	-	0.8352	83.52%
P-glycoprotein substrate	-	0.8972	89.72%
CYP3A4 substrate	-	0.5314	53.14%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8425	84.25%
CYP3A4 inhibition	-	0.5470	54.70%
CYP2C9 inhibition	-	0.8896	88.96%
CYP2C19 inhibition	-	0.7045	70.45%
CYP2D6 inhibition	-	0.8647	86.47%
CYP1A2 inhibition	+	0.8847	88.47%
CYP2C8 inhibition	-	0.6039	60.39%
CYP inhibitory promiscuity	+	0.5439	54.39%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9156	91.56%
Carcinogenicity (trinary)	Non-required	0.5161	51.61%
Eye corrosion	-	0.9759	97.59%
Eye irritation	+	0.8037	80.37%
Skin irritation	-	0.6029	60.29%
Skin corrosion	-	0.9712	97.12%
Ames mutagenesis	-	0.5254	52.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7138	71.38%
Micronuclear	+	0.7359	73.59%
Hepatotoxicity	+	0.5916	59.16%
skin sensitisation	-	0.7584	75.84%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.6871	68.71%
Acute Oral Toxicity (c)	II	0.6618	66.18%
Estrogen receptor binding	+	0.7030	70.30%
Androgen receptor binding	-	0.5679	56.79%
Thyroid receptor binding	-	0.7395	73.95%
Glucocorticoid receptor binding	-	0.6167	61.67%
Aromatase binding	+	0.6470	64.70%
PPAR gamma	-	0.4883	48.83%
Honey bee toxicity	-	0.9221	92.21%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9847	98.47%

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	95.11%	95.56%
CHEMBL2581	P07339	Cathepsin D	92.24%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.48%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.25%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.01%	94.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.98%	91.11%
CHEMBL2535	P11166	Glucose transporter	86.50%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.16%	97.21%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.85%	96.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	83.71%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	81.93%	90.20%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	81.64%	92.68%
CHEMBL4208	P20618	Proteasome component C5	80.95%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.56%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 192231
• LOTUS: LTS0112325
• wikiData: Q75065536