Pipercallosine

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	b49177bc-f2fa-4abb-a91c-25017f45895a
Taxonomy	Organoheterocyclic compounds > Benzodioxoles
IUPAC Name	(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide
SMILES (Canonical)	CC(C)CNC(=O)C=CC=CCCCCC1=CC2=C(C=C1)OCO2
SMILES (Isomeric)	CC(C)CNC(=O)/C=C/C=C/CCCCC1=CC2=C(C=C1)OCO2
InChI	InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h4,6,8,10-13,16H,3,5,7,9,14-15H2,1-2H3,(H,21,22)/b6-4+,10-8+
InChI Key	KXYVTCVLCVPQKR-ONNLMXTPSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₇NO₃
Molecular Weight	329.40 g/mol
Exact Mass	329.19909372 g/mol
Topological Polar Surface Area (TPSA)	47.60 Å²
XlogP	5.10
Atomic LogP (AlogP)	4.01
H-Bond Acceptor	3
H-Bond Donor	1
Rotatable Bonds	9

Synonyms

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CHEBI:69685

(2E,4E)-9-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)nona-2,4-dienamide

Pipercallpsine

CHEMBL1835971

KXYVTCVLCVPQKR-ONNLMXTPSA-N

Q27138026

(2E,4E)-N-isobutyl-9-(3,4-methylenedioxyphenyl)nona-2,4-dienamide

(2E,4E)-9-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4-nonadienamide

(2E,4E)-9-(1,3-Benzodioxol-5-yl)-N-isobutyl-2,4-nonadienamide #

83029-39-4

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	+	0.9954	99.54%
Caco-2	+	0.6891	68.91%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6759	67.59%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	+	0.9433	94.33%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8614	86.14%
P-glycoprotein inhibitior	+	0.7673	76.73%
P-glycoprotein substrate	-	0.6023	60.23%
CYP3A4 substrate	+	0.5486	54.86%
CYP2C9 substrate	-	0.6355	63.55%
CYP2D6 substrate	-	0.8841	88.41%
CYP3A4 inhibition	-	0.7525	75.25%
CYP2C9 inhibition	+	0.5163	51.63%
CYP2C19 inhibition	+	0.6133	61.33%
CYP2D6 inhibition	+	0.5288	52.88%
CYP1A2 inhibition	+	0.7376	73.76%
CYP2C8 inhibition	-	0.7102	71.02%
CYP inhibitory promiscuity	+	0.7632	76.32%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5695	56.95%
Eye corrosion	-	0.9825	98.25%
Eye irritation	-	0.9527	95.27%
Skin irritation	-	0.7191	71.91%
Skin corrosion	-	0.8957	89.57%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8448	84.48%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7288	72.88%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	-	0.8701	87.01%
Acute Oral Toxicity (c)	III	0.6451	64.51%
Estrogen receptor binding	-	0.5255	52.55%
Androgen receptor binding	+	0.8631	86.31%
Thyroid receptor binding	+	0.5694	56.94%
Glucocorticoid receptor binding	-	0.4884	48.84%
Aromatase binding	+	0.5498	54.98%
PPAR gamma	+	0.5333	53.33%
Honey bee toxicity	-	0.9212	92.12%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8922	89.22%

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	99.16%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.76%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.82%	91.11%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	97.30%	94.80%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.38%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	94.35%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.39%	99.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.94%	96.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.54%	90.71%
CHEMBL4225	P49760	Dual specificity protein kinase CLK2	89.67%	80.96%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.15%	96.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	86.97%	90.24%
CHEMBL4208	P20618	Proteasome component C5	86.03%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.32%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.17%	86.33%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	83.95%	89.33%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.54%	92.62%
CHEMBL2039	P27338	Monoamine oxidase B	83.07%	92.51%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.51%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.27%	89.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.21%	96.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	80.56%	85.30%

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