Enniatin P1

Details

• Internal ID: ef95918b-0b8a-4978-b0eb-e67e6773718a
• 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-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): CC(C)C1C(=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)O)C)C(C)C
• SMILES (Isomeric): C[C@H]([C@@H]1C(=O)O[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N([C@@H](C(=O)O[C@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C)O
• InChI: InChI=1S/C32H55N3O10/c1-15(2)21-30(40)43-24(17(5)6)27(37)33(12)22(16(3)4)31(41)44-26(19(9)10)29(39)35(14)23(20(11)36)32(42)45-25(18(7)8)28(38)34(21)13/h15-26,36H,1-14H3/t20-,21-,22-,23-,24+,25+,26+/m1/s1
• InChI Key: PYSCLKYQWXVQGS-ZAUVCPJUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₅N₃O₁₀
• Molecular Weight: 641.80 g/mol
• Exact Mass: 641.38874496 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 1.88
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6618	66.18%
Caco-2	-	0.7434	74.34%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5834	58.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9326	93.26%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.9415	94.15%
P-glycoprotein inhibitior	+	0.6402	64.02%
P-glycoprotein substrate	-	0.8652	86.52%
CYP3A4 substrate	-	0.6091	60.91%
CYP2C9 substrate	-	0.6027	60.27%
CYP2D6 substrate	-	0.8672	86.72%
CYP3A4 inhibition	-	0.9385	93.85%
CYP2C9 inhibition	-	0.9462	94.62%
CYP2C19 inhibition	-	0.9442	94.42%
CYP2D6 inhibition	-	0.9459	94.59%
CYP1A2 inhibition	-	0.9517	95.17%
CYP2C8 inhibition	-	0.9973	99.73%
CYP inhibitory promiscuity	-	0.9963	99.63%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8200	82.00%
Carcinogenicity (trinary)	Non-required	0.6792	67.92%
Eye corrosion	-	0.9716	97.16%
Eye irritation	-	0.8806	88.06%
Skin irritation	-	0.7923	79.23%
Skin corrosion	-	0.9463	94.63%
Ames mutagenesis	-	0.6854	68.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.6724	67.24%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	+	0.6209	62.09%
skin sensitisation	-	0.9221	92.21%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.6222	62.22%
Mitochondrial toxicity	+	0.5587	55.87%
Nephrotoxicity	-	0.5916	59.16%
Acute Oral Toxicity (c)	III	0.5976	59.76%
Estrogen receptor binding	+	0.6843	68.43%
Androgen receptor binding	-	0.5312	53.12%
Thyroid receptor binding	+	0.5522	55.22%
Glucocorticoid receptor binding	-	0.5129	51.29%
Aromatase binding	+	0.5403	54.03%
PPAR gamma	+	0.5212	52.12%
Honey bee toxicity	-	0.9272	92.72%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.8777	87.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	93.93%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.46%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.72%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.43%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684990
• LOTUS: LTS0129548
• wikiData: Q105216761