EnniatinK1

Details

• Internal ID: 3c0f6861-180a-4f25-b241-32fc358bdc9e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-ethyl-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCC1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
• SMILES (Isomeric): CCC1C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
• InChI: InChI=1S/C32H55N3O9/c1-15-21-30(39)42-25(19(8)9)28(37)34(13)23(17(4)5)32(41)44-26(20(10)11)29(38)35(14)22(16(2)3)31(40)43-24(18(6)7)27(36)33(21)12/h16-26H,15H2,1-14H3
• InChI Key: WOLNKVVWOKWVJB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₅N₃O₉
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.39383034 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 2.91
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

• 716318-00-2

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7901	79.01%
Caco-2	-	0.6916	69.16%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4236	42.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9096	90.96%
OATP1B3 inhibitior	+	0.9330	93.30%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.7151	71.51%
P-glycoprotein inhibitior	+	0.7128	71.28%
P-glycoprotein substrate	-	0.7547	75.47%
CYP3A4 substrate	-	0.5826	58.26%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.8830	88.30%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	-	0.8829	88.29%
CYP2D6 inhibition	-	0.9517	95.17%
CYP1A2 inhibition	-	0.9232	92.32%
CYP2C8 inhibition	-	0.9898	98.98%
CYP inhibitory promiscuity	-	0.9857	98.57%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7707	77.07%
Carcinogenicity (trinary)	Non-required	0.6523	65.23%
Eye corrosion	-	0.9773	97.73%
Eye irritation	-	0.8863	88.63%
Skin irritation	-	0.7683	76.83%
Skin corrosion	-	0.9245	92.45%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7254	72.54%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.7302	73.02%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	+	0.5889	58.89%
Mitochondrial toxicity	+	0.6462	64.62%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.6369	63.69%
Estrogen receptor binding	+	0.7409	74.09%
Androgen receptor binding	+	0.5191	51.91%
Thyroid receptor binding	+	0.5658	56.58%
Glucocorticoid receptor binding	+	0.5612	56.12%
Aromatase binding	+	0.5742	57.42%
PPAR gamma	+	0.5495	54.95%
Honey bee toxicity	-	0.9089	90.89%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.7156	71.56%

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	97.82%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.69%	98.95%
CHEMBL4072	P07858	Cathepsin B	94.50%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.86%	96.09%
CHEMBL255	P29275	Adenosine A2b receptor	87.18%	98.59%
CHEMBL1978	P11511	Cytochrome P450 19A1	86.91%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.81%	95.56%
CHEMBL1949	P62937	Cyclophilin A	83.31%	98.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.64%	89.34%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.12%	85.14%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.07%	90.71%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.59%	96.77%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.40%	90.08%

Plants that contains it

• Pinus sylvestris

Cross-Links

• PubChem: 85364381
• LOTUS: LTS0115699
• wikiData: Q104200472