Mycemycin A

Details

• Internal ID: 88212500-625b-431e-8989-d43b7947e92d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers
• IUPAC Name: methyl 6-oxo-5H-benzo[b][1,4]benzoxazepine-4-carboxylate
• InChI: InChI=1S/C15H11NO4/c1-19-15(18)10-6-4-8-12-13(10)16-14(17)9-5-2-3-7-11(9)20-12/h2-8H,1H3,(H,16,17)
• InChI Key: HWBSGLPTDQMCRK-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₁NO₄
• Molecular Weight: 269.25 g/mol
• Exact Mass: 269.06880783 g/mol
• Topological Polar Surface Area (TPSA): 64.60 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 2.83
• 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	+	0.9832	98.32%
Caco-2	+	0.8575	85.75%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.7000	70.00%
Subcellular localzation	Mitochondria	0.5201	52.01%
OATP2B1 inhibitior	-	0.8654	86.54%
OATP1B1 inhibitior	+	0.8973	89.73%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.4804	48.04%
P-glycoprotein inhibitior	-	0.6012	60.12%
P-glycoprotein substrate	-	0.7675	76.75%
CYP3A4 substrate	+	0.5540	55.40%
CYP2C9 substrate	-	0.5858	58.58%
CYP2D6 substrate	-	0.8833	88.33%
CYP3A4 inhibition	-	0.7200	72.00%
CYP2C9 inhibition	-	0.5837	58.37%
CYP2C19 inhibition	-	0.8172	81.72%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	+	0.8045	80.45%
CYP2C8 inhibition	-	0.6665	66.65%
CYP inhibitory promiscuity	-	0.6826	68.26%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8654	86.54%
Carcinogenicity (trinary)	Non-required	0.5325	53.25%
Eye corrosion	-	0.9892	98.92%
Eye irritation	+	0.7861	78.61%
Skin irritation	-	0.8675	86.75%
Skin corrosion	-	0.9741	97.41%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6672	66.72%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6375	63.75%
skin sensitisation	-	0.9292	92.92%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7603	76.03%
Acute Oral Toxicity (c)	III	0.7083	70.83%
Estrogen receptor binding	+	0.8359	83.59%
Androgen receptor binding	+	0.5297	52.97%
Thyroid receptor binding	+	0.5561	55.61%
Glucocorticoid receptor binding	+	0.8134	81.34%
Aromatase binding	+	0.6485	64.85%
PPAR gamma	+	0.5931	59.31%
Honey bee toxicity	-	0.8921	89.21%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.7849	78.49%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.12%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.59%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.17%	99.23%
CHEMBL2535	P11166	Glucose transporter	91.63%	98.75%
CHEMBL240	Q12809	HERG	91.24%	89.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.57%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.42%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.14%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.73%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.24%	83.00%
CHEMBL3401	O75469	Pregnane X receptor	84.87%	94.73%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	83.52%	81.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.01%	93.03%
CHEMBL4208	P20618	Proteasome component C5	80.12%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.07%	85.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583817
• LOTUS: LTS0011244
• wikiData: Q75067855