Enniatin P2

Details

• Internal ID: bd2dd9bd-66b8-48d1-a07a-7d938caa86d5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3R,6S,9R,12S,15R,18S)-3-[(1R)-1-hydroxyethyl]-4,10,16-trimethyl-9-(2-methylpropyl)-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C33H57N3O10/c1-16(2)15-22-31(41)44-26(19(7)8)30(40)36(14)24(21(11)37)33(43)46-27(20(9)10)29(39)35(13)23(17(3)4)32(42)45-25(18(5)6)28(38)34(22)12/h16-27,37H,15H2,1-14H3/t21-,22-,23-,24-,25+,26+,27+/m1/s1
• InChI Key: YBLZDYVXSUSQNF-ZUZUSLRPSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₇N₃O₁₀
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.40439502 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5584	55.84%
Caco-2	-	0.7540	75.40%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4496	44.96%
OATP2B1 inhibitior	-	0.8615	86.15%
OATP1B1 inhibitior	+	0.9063	90.63%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.7620	76.20%
P-glycoprotein inhibitior	+	0.7040	70.40%
P-glycoprotein substrate	-	0.6640	66.40%
CYP3A4 substrate	-	0.5284	52.84%
CYP2C9 substrate	-	0.6031	60.31%
CYP2D6 substrate	-	0.8486	84.86%
CYP3A4 inhibition	-	0.9317	93.17%
CYP2C9 inhibition	-	0.9322	93.22%
CYP2C19 inhibition	-	0.9337	93.37%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	-	0.9513	95.13%
CYP2C8 inhibition	-	0.9858	98.58%
CYP inhibitory promiscuity	-	0.9966	99.66%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6593	65.93%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8991	89.91%
Skin irritation	-	0.7654	76.54%
Skin corrosion	-	0.9280	92.80%
Ames mutagenesis	-	0.5954	59.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7715	77.15%
Micronuclear	+	0.7000	70.00%
Hepatotoxicity	+	0.6533	65.33%
skin sensitisation	-	0.8946	89.46%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6212	62.12%
Nephrotoxicity	-	0.6665	66.65%
Acute Oral Toxicity (c)	III	0.6457	64.57%
Estrogen receptor binding	+	0.7002	70.02%
Androgen receptor binding	+	0.5619	56.19%
Thyroid receptor binding	+	0.5220	52.20%
Glucocorticoid receptor binding	+	0.5884	58.84%
Aromatase binding	+	0.5737	57.37%
PPAR gamma	+	0.5472	54.72%
Honey bee toxicity	-	0.9184	91.84%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	-	0.7238	72.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	96.73%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.76%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.25%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.31%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.84%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.31%	93.56%
CHEMBL4072	P07858	Cathepsin B	83.66%	93.67%
CHEMBL1949	P62937	Cyclophilin A	83.47%	98.57%
CHEMBL255	P29275	Adenosine A2b receptor	81.62%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.16%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	80.60%	94.73%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.13%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684991
• LOTUS: LTS0154038
• wikiData: Q105345914