Piperovatine

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	8fb87235-ac45-4f6b-b2c2-d97502dac545
Taxonomy	Benzenoids > Phenol ethers > Anisoles
IUPAC Name	(2E,4E)-6-(4-methoxyphenyl)-N-(2-methylpropyl)hexa-2,4-dienamide
SMILES (Canonical)	CC(C)CNC(=O)C=CC=CCC1=CC=C(C=C1)OC
SMILES (Isomeric)	CC(C)CNC(=O)/C=C/C=C/CC1=CC=C(C=C1)OC
InChI	InChI=1S/C17H23NO2/c1-14(2)13-18-17(19)8-6-4-5-7-15-9-11-16(20-3)12-10-15/h4-6,8-12,14H,7,13H2,1-3H3,(H,18,19)/b5-4+,8-6+
InChI Key	IHRWUVSXOBLEJV-DVBIZMGNSA-N
Popularity	8 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₁₇H₂₃NO₂
Molecular Weight	273.37 g/mol
Exact Mass	273.172878976 g/mol
Topological Polar Surface Area (TPSA)	38.30 Å²
XlogP	3.90
Atomic LogP (AlogP)	3.12
H-Bond Acceptor	2
H-Bond Donor	1
Rotatable Bonds	7

Synonyms

Top

25090-18-0

(2E,4E)-6-(4-methoxyphenyl)-N-(2-methylpropyl)hexa-2,4-dienamide

2,4-Hexadienamide, 6-(4-methoxyphenyl)-N-(2-methylpropyl)-, (E,E)-

N-Isobutyl-6-(4-methoxyphenyl)sorbamide

Isobutylamide piperovatine

CHEMBL250442

SCHEMBL10594251

IHRWUVSXOBLEJV-DVBIZMGNSA-N

Piperovatine [(2E,4E)-N-isobutyl-6-(4-methoxyphenyl)hexa-2,4-dienamide]

Sorbamide, N-isobutyl-6-(p-methoxyphenyl)-, (E,E)-

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

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8170	81.70%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.7823	78.23%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9318	93.18%
OATP1B3 inhibitior	+	0.9539	95.39%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7139	71.39%
P-glycoprotein inhibitior	-	0.7922	79.22%
P-glycoprotein substrate	-	0.7113	71.13%
CYP3A4 substrate	-	0.5333	53.33%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.8657	86.57%
CYP3A4 inhibition	-	0.7520	75.20%
CYP2C9 inhibition	-	0.9130	91.30%
CYP2C19 inhibition	-	0.8025	80.25%
CYP2D6 inhibition	-	0.8583	85.83%
CYP1A2 inhibition	-	0.5137	51.37%
CYP2C8 inhibition	-	0.8177	81.77%
CYP inhibitory promiscuity	-	0.7786	77.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6914	69.14%
Carcinogenicity (trinary)	Non-required	0.5340	53.40%
Eye corrosion	-	0.9418	94.18%
Eye irritation	-	0.8858	88.58%
Skin irritation	-	0.7601	76.01%
Skin corrosion	-	0.9391	93.91%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7467	74.67%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.6335	63.35%
skin sensitisation	-	0.8624	86.24%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.5778	57.78%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8702	87.02%
Acute Oral Toxicity (c)	III	0.4027	40.27%
Estrogen receptor binding	+	0.5290	52.90%
Androgen receptor binding	+	0.5678	56.78%
Thyroid receptor binding	+	0.5171	51.71%
Glucocorticoid receptor binding	-	0.7277	72.77%
Aromatase binding	+	0.5521	55.21%
PPAR gamma	-	0.5075	50.75%
Honey bee toxicity	-	0.9337	93.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.6639	66.39%

Targets

Top

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.35%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.98%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.14%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.23%	99.17%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.11%	90.24%
CHEMBL4208	P20618	Proteasome component C5	90.75%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.26%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.62%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	88.00%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.91%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	86.70%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.34%	95.50%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.33%	97.29%
CHEMBL2535	P11166	Glucose transporter	81.84%	98.75%

Plants that contains it

Top

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.