Enniatin O1

Details

• Internal ID: b3df629d-5604-4308-abbf-8da98428e252
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-18-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,12-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14-pentone
• InChI: InChI=1S/C35H63N3O9/c1-16-23(12)29-32(41)36(13)24(17-18(2)3)33(42)45-27(21(8)9)30(39)37(14)25(19(4)5)34(43)46-28(22(10)11)31(40)38(15)26(20(6)7)35(44)47-29/h18-29,32,41H,16-17H2,1-15H3/t23?,24-,25-,26-,27+,28+,29+,32?/m0/s1
• InChI Key: SHRWMOPLGYVTEB-IMVKTIEPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₆₃N₃O₉
• Molecular Weight: 669.90 g/mol
• Exact Mass: 669.45643060 g/mol
• Topological Polar Surface Area (TPSA): 143.00 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5081	50.81%
Caco-2	-	0.7736	77.36%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4535	45.35%
OATP2B1 inhibitior	-	0.8640	86.40%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6101	61.01%
P-glycoprotein inhibitior	+	0.7161	71.61%
P-glycoprotein substrate	+	0.5436	54.36%
CYP3A4 substrate	+	0.5542	55.42%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8771	87.71%
CYP3A4 inhibition	-	0.8641	86.41%
CYP2C9 inhibition	-	0.8860	88.60%
CYP2C19 inhibition	-	0.8863	88.63%
CYP2D6 inhibition	-	0.9338	93.38%
CYP1A2 inhibition	-	0.9279	92.79%
CYP2C8 inhibition	-	0.9529	95.29%
CYP inhibitory promiscuity	-	0.9903	99.03%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8107	81.07%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	-	0.9809	98.09%
Eye irritation	-	0.8948	89.48%
Skin irritation	-	0.7651	76.51%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5754	57.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7315	73.15%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6033	60.33%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.5552	55.52%
Acute Oral Toxicity (c)	III	0.6372	63.72%
Estrogen receptor binding	+	0.6397	63.97%
Androgen receptor binding	+	0.6230	62.30%
Thyroid receptor binding	-	0.5292	52.92%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	+	0.6050	60.50%
PPAR gamma	+	0.5591	55.91%
Honey bee toxicity	-	0.8556	85.56%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.5867	58.67%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.90%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.70%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.82%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.08%	90.71%
CHEMBL1949	P62937	Cyclophilin A	84.36%	98.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.23%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	83.66%	90.17%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	82.53%	92.78%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.52%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.99%	94.45%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.72%	96.37%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	81.34%	85.94%
CHEMBL4072	P07858	Cathepsin B	81.05%	93.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587382
• LOTUS: LTS0273132
• wikiData: Q77564748