Enniatin O3

Details

• Internal ID: 465704b8-14e3-4b93-be35-3ecbe12147f2
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-12-butan-2-yl-17-hydroxy-4,10,16-trimethyl-15-(2-methylpropyl)-3,6,9,18-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)38(15)26(20(6)7)35(44)46-28(22(10)11)31(40)37(14)25(19(4)5)34(43)45-27(21(8)9)30(39)36(13)24(17-18(2)3)33(42)47-29/h18-30,39H,16-17H2,1-15H3/t23?,24-,25-,26-,27+,28+,29+,30?/m0/s1
• InChI Key: UBTDCNJVVJEHMG-WFQSNVLJSA-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	-	0.7690	76.90%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.4535	45.35%
OATP2B1 inhibitior	-	0.8646	86.46%
OATP1B1 inhibitior	+	0.8581	85.81%
OATP1B3 inhibitior	+	0.9255	92.55%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.6205	62.05%
P-glycoprotein inhibitior	+	0.7152	71.52%
P-glycoprotein substrate	+	0.5193	51.93%
CYP3A4 substrate	+	0.5676	56.76%
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	-	0.9300	93.00%
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	-	0.8966	89.66%
Skin irritation	-	0.7651	76.51%
Skin corrosion	-	0.9138	91.38%
Ames mutagenesis	-	0.5554	55.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7391	73.91%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.8787	87.87%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	+	0.4922	49.22%
Acute Oral Toxicity (c)	III	0.6372	63.72%
Estrogen receptor binding	+	0.6587	65.87%
Androgen receptor binding	+	0.6179	61.79%
Thyroid receptor binding	-	0.5203	52.03%
Glucocorticoid receptor binding	+	0.5946	59.46%
Aromatase binding	+	0.5868	58.68%
PPAR gamma	+	0.5686	56.86%
Honey bee toxicity	-	0.8342	83.42%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.66%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.64%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.60%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.11%	90.71%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	85.47%	85.94%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.27%	95.56%
CHEMBL1949	P62937	Cyclophilin A	83.45%	98.57%
CHEMBL4072	P07858	Cathepsin B	83.39%	93.67%
CHEMBL4040	P28482	MAP kinase ERK2	83.03%	83.82%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	81.91%	92.78%
CHEMBL221	P23219	Cyclooxygenase-1	81.17%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.83%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	80.18%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586786
• LOTUS: LTS0097724
• wikiData: Q77514442