Pipercallosidine

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	70f6d477-a84f-4916-8219-df40aa6a3a12
Taxonomy	Organoheterocyclic compounds > Benzodioxoles
IUPAC Name	(E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide
SMILES (Canonical)	CC(C)CNC(=O)C=CCCCCC1=CC2=C(C=C1)OCO2
SMILES (Isomeric)	CC(C)CNC(=O)/C=C/CCCCC1=CC2=C(C=C1)OCO2
InChI	InChI=1S/C18H25NO3/c1-14(2)12-19-18(20)8-6-4-3-5-7-15-9-10-16-17(11-15)22-13-21-16/h6,8-11,14H,3-5,7,12-13H2,1-2H3,(H,19,20)/b8-6+
InChI Key	PWLZXPUSJOUTMB-SOFGYWHQSA-N
Popularity	7 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₈H₂₅NO₃
Molecular Weight	303.40 g/mol
Exact Mass	303.18344366 g/mol
Topological Polar Surface Area (TPSA)	47.60 Å²
XlogP	4.60
Atomic LogP (AlogP)	3.46
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	8

Synonyms

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CHEBI:69688

CHEMBL226637

PWLZXPUSJOUTMB-SOFGYWHQSA-N

(E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide

NCGC00347573-02

Q27138030

(2E)-N-Isobutyl-7-(1,3-benzodioxole-5-yl)-2-heptenamide

(2E)-7-(1,3-Benzodioxol-5-yl)-N-isobutyl-2-heptenamide #

(2E)-N-isobutyl-7-(3,4-methylenedioxyphenyl)hept-2-enamide

(2E)-7-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hept-2-enamide

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	+	0.9911	99.11%
Caco-2	+	0.7684	76.84%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.6967	69.67%
OATP2B1 inhibitior	-	0.8590	85.90%
OATP1B1 inhibitior	+	0.8933	89.33%
OATP1B3 inhibitior	+	0.9436	94.36%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.7732	77.32%
P-glycoprotein inhibitior	+	0.6232	62.32%
P-glycoprotein substrate	-	0.6397	63.97%
CYP3A4 substrate	+	0.5242	52.42%
CYP2C9 substrate	-	0.6355	63.55%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.7932	79.32%
CYP2C9 inhibition	+	0.5906	59.06%
CYP2C19 inhibition	+	0.6791	67.91%
CYP2D6 inhibition	+	0.5460	54.60%
CYP1A2 inhibition	+	0.7016	70.16%
CYP2C8 inhibition	-	0.7792	77.92%
CYP inhibitory promiscuity	+	0.8490	84.90%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.5758	57.58%
Eye corrosion	-	0.9838	98.38%
Eye irritation	-	0.9273	92.73%
Skin irritation	-	0.7238	72.38%
Skin corrosion	-	0.8970	89.70%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3606	36.06%
Micronuclear	-	0.5300	53.00%
Hepatotoxicity	-	0.6125	61.25%
skin sensitisation	-	0.7534	75.34%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.8646	86.46%
Acute Oral Toxicity (c)	III	0.6424	64.24%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	+	0.8293	82.93%
Thyroid receptor binding	+	0.6796	67.96%
Glucocorticoid receptor binding	-	0.6790	67.90%
Aromatase binding	+	0.5390	53.90%
PPAR gamma	+	0.6715	67.15%
Honey bee toxicity	-	0.9316	93.16%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9066	90.66%

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
CHEMBL2581	P07339	Cathepsin D	99.25%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.54%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.15%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.07%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	94.40%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.54%	96.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.16%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.12%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.06%	90.71%
CHEMBL3492	P49721	Proteasome Macropain subunit	88.94%	90.24%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.86%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.83%	90.00%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	86.60%	80.96%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.89%	86.33%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	84.57%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.82%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.54%	92.62%
CHEMBL2039	P27338	Monoamine oxidase B	82.54%	92.51%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.17%	89.00%

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.

Acanthosyris paulo-alvinii