Enniatin B4

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	2183c505-0f95-41d6-99fd-d35e2c2e2fa7
Taxonomy	Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name	(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-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)
SMILES (Isomeric)
InChI	InChI=1S/C34H59N3O9/c1-17(2)16-23-32(41)44-27(21(9)10)30(39)36(14)25(19(5)6)34(43)46-28(22(11)12)31(40)37(15)24(18(3)4)33(42)45-26(20(7)8)29(38)35(23)13/h17-28H,16H2,1-15H3/t23-,24-,25-,26+,27+,28+/m0/s1
InChI Key	PKDCQKBQAKLZBD-SCUYQTRWSA-N
Popularity	5 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₄H₅₉N₃O₉
Molecular Weight	653.80 g/mol
Exact Mass	653.42513047 g/mol
Topological Polar Surface Area (TPSA)	140.00 Å²
XlogP	6.90
Atomic LogP (AlogP)	3.54
H-Bond Acceptor	9
H-Bond Donor	0
Rotatable Bonds	7

Synonyms

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19893-21-1

CHEBI:64650

(3S,6R,9S,12R,15S,18R)-4,10,16-trimethyl-3-(2-methylpropyl)-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

DTXSID601017783

(3S,6R,9S,12R,15S,18R)-3-isobutyl-6,9,12,15,18-pentaisopropyl-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone

RefChem:136947

DTXCID901475964

CHEMBL446988

NSC790700

NSC-790700

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7039	70.39%
Caco-2	-	0.7060	70.60%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.3981	39.81%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9123	91.23%
OATP1B3 inhibitior	+	0.9318	93.18%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6901	69.01%
P-glycoprotein inhibitior	+	0.7382	73.82%
P-glycoprotein substrate	-	0.6926	69.26%
CYP3A4 substrate	-	0.5437	54.37%
CYP2C9 substrate	+	0.5955	59.55%
CYP2D6 substrate	-	0.8713	87.13%
CYP3A4 inhibition	-	0.9381	93.81%
CYP2C9 inhibition	-	0.9096	90.96%
CYP2C19 inhibition	-	0.9010	90.10%
CYP2D6 inhibition	-	0.9481	94.81%
CYP1A2 inhibition	-	0.9393	93.93%
CYP2C8 inhibition	-	0.9897	98.97%
CYP inhibitory promiscuity	-	0.9905	99.05%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7907	79.07%
Carcinogenicity (trinary)	Non-required	0.6535	65.35%
Eye corrosion	-	0.9750	97.50%
Eye irritation	-	0.8852	88.52%
Skin irritation	-	0.7586	75.86%
Skin corrosion	-	0.9228	92.28%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7269	72.69%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7250	72.50%
skin sensitisation	-	0.8850	88.50%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.6212	62.12%
Nephrotoxicity	+	0.4737	47.37%
Acute Oral Toxicity (c)	III	0.6358	63.58%
Estrogen receptor binding	+	0.7317	73.17%
Androgen receptor binding	+	0.5659	56.59%
Thyroid receptor binding	+	0.5643	56.43%
Glucocorticoid receptor binding	+	0.5917	59.17%
Aromatase binding	+	0.5878	58.78%
PPAR gamma	+	0.5563	55.63%
Honey bee toxicity	-	0.8788	87.88%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.6360	63.60%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.38%	97.25%
CHEMBL2581	P07339	Cathepsin D	95.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL4072	P07858	Cathepsin B	88.28%	93.67%
CHEMBL1949	P62937	Cyclophilin A	86.18%	98.57%
CHEMBL1978	P11511	Cytochrome P450 19A1	85.74%	91.76%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.08%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	84.40%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.70%	90.08%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.83%	85.14%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.65%	94.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.55%	93.56%
CHEMBL1907	P15144	Aminopeptidase N	82.13%	93.31%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.05%	90.71%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.