Mirilactam A

Details

• Internal ID: 65ce48f7-7e28-4e66-a9ba-cb0f0ccf933a
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (10R,11S,12S,14R,26S)-10,11,12,14-tetrahydroxy-19,26-dimethyl-1-azacyclohexacosa-3,5,7,15,17,19,21,23-octaen-2-one
• InChI: InChI=1S/C27H37NO5/c1-21-14-8-6-7-9-16-22(2)28-26(32)19-11-5-3-4-10-18-24(30)27(33)25(31)20-23(29)17-13-12-15-21/h3-15,17,19,22-25,27,29-31,33H,16,18,20H2,1-2H3,(H,28,32)/t22-,23-,24+,25-,27-/m0/s1
• InChI Key: MYLIUIYRQGCHBT-DKLFHUDLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₇NO₅
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26717328 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 5
• H-Bond Donor: 5
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9288	92.88%
Caco-2	-	0.7732	77.32%
Blood Brain Barrier	-	0.6129	61.29%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5555	55.55%
OATP2B1 inhibitior	-	0.7144	71.44%
OATP1B1 inhibitior	+	0.8869	88.69%
OATP1B3 inhibitior	+	0.9443	94.43%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.8990	89.90%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.5906	59.06%
CYP3A4 substrate	+	0.6204	62.04%
CYP2C9 substrate	-	0.8103	81.03%
CYP2D6 substrate	-	0.8805	88.05%
CYP3A4 inhibition	-	0.9715	97.15%
CYP2C9 inhibition	-	0.9116	91.16%
CYP2C19 inhibition	-	0.8994	89.94%
CYP2D6 inhibition	-	0.9087	90.87%
CYP1A2 inhibition	-	0.9042	90.42%
CYP2C8 inhibition	-	0.8016	80.16%
CYP inhibitory promiscuity	-	0.9762	97.62%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.6305	63.05%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9653	96.53%
Skin irritation	-	0.7334	73.34%
Skin corrosion	-	0.9382	93.82%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8533	85.33%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.6103	61.03%
skin sensitisation	-	0.8684	86.84%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7181	71.81%
Acute Oral Toxicity (c)	III	0.4956	49.56%
Estrogen receptor binding	+	0.7332	73.32%
Androgen receptor binding	-	0.5707	57.07%
Thyroid receptor binding	+	0.5377	53.77%
Glucocorticoid receptor binding	+	0.6080	60.80%
Aromatase binding	-	0.4828	48.28%
PPAR gamma	+	0.6497	64.97%
Honey bee toxicity	-	0.7919	79.19%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7443	74.43%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.60%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.71%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	90.99%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	90.07%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.13%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.76%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.17%	97.09%
CHEMBL5103	Q969S8	Histone deacetylase 10	84.94%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.57%	93.03%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.46%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.31%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.61%	90.71%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.87%	86.00%
CHEMBL1937	Q92769	Histone deacetylase 2	80.25%	94.75%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588130
• LOTUS: LTS0226895
• wikiData: Q105175009