1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine

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	099b7c7f-3032-401b-bb0c-b2c04c71d21a
Taxonomy	Organoheterocyclic compounds > Benzodioxoles
IUPAC Name	(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one
SMILES (Canonical)	C1CCN(C1)C(=O)C=CC=CCCC=CC2=CC3=C(C=C2)OCO3
SMILES (Isomeric)	C1CCN(C1)C(=O)/C=C/C=C/CC/C=C/C2=CC3=C(C=C2)OCO3
InChI	InChI=1S/C20H23NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h2,4-6,9-12,15H,1,3,7-8,13-14,16H2/b4-2+,9-5+,10-6+
InChI Key	XWQSYLYFCJTIEL-BTLPPRQPSA-N
Popularity	3 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₀H₂₃NO₃
Molecular Weight	325.40 g/mol
Exact Mass	325.16779360 g/mol
Topological Polar Surface Area (TPSA)	38.80 Å²
XlogP	4.00
Atomic LogP (AlogP)	3.94
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	6

Synonyms

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1-[(2E,4E,8E)-9-(3,4-methylenedioxyphenyl)-2,4,8-nonatrienoyl]pyrrolidine

CHEMBL1669578

XWQSYLYFCJTIEL-BTLPPRQPSA-N

DTXSID701141373

Q27138437

(2E,4E,8E)-1-Pyrrolizino-9-(1,3-benzodioxole-5-yl)-2,4,8-nonatriene-1-one

(2E,4E,8E)-9-(1,3-Benzodioxol-5-yl)-1-(1-pyrrolidinyl)-2,4,8-nonatrien-1-one

(2E,4E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,4,8-trien-1-one

(2E,4E,8E)-9-(Benzo[d][1,3]dioxol-5-yl)-1-(pyrrolidin-1-yl)nona-2,4,8-trien-1-one

2,4,8-Nonatrien-1-one, 9-(1,3-benzodioxol-5-yl)-1-(1-pyrrolidinyl)-, (2E,4E,8E)-

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	+	0.9930	99.30%
Caco-2	+	0.6510	65.10%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.6651	66.51%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9310	93.10%
OATP1B3 inhibitior	+	0.9486	94.86%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.6664	66.64%
BSEP inhibitior	+	0.8591	85.91%
P-glycoprotein inhibitior	+	0.6602	66.02%
P-glycoprotein substrate	-	0.8641	86.41%
CYP3A4 substrate	-	0.5483	54.83%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.5784	57.84%
CYP2C9 inhibition	-	0.8585	85.85%
CYP2C19 inhibition	-	0.5673	56.73%
CYP2D6 inhibition	+	0.7047	70.47%
CYP1A2 inhibition	+	0.8566	85.66%
CYP2C8 inhibition	-	0.8868	88.68%
CYP inhibitory promiscuity	+	0.6654	66.54%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5407	54.07%
Eye corrosion	-	0.9800	98.00%
Eye irritation	-	0.6322	63.22%
Skin irritation	-	0.6848	68.48%
Skin corrosion	-	0.7923	79.23%
Ames mutagenesis	-	0.8100	81.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3958	39.58%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.7375	73.75%
skin sensitisation	-	0.8072	80.72%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.7846	78.46%
Acute Oral Toxicity (c)	III	0.7571	75.71%
Estrogen receptor binding	+	0.6868	68.68%
Androgen receptor binding	+	0.8673	86.73%
Thyroid receptor binding	+	0.5573	55.73%
Glucocorticoid receptor binding	-	0.5574	55.74%
Aromatase binding	+	0.5261	52.61%
PPAR gamma	+	0.6454	64.54%
Honey bee toxicity	-	0.9251	92.51%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5752	57.52%
Fish aquatic toxicity	+	0.7188	71.88%

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.75%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.22%	91.11%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.18%	96.77%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	93.05%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.43%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.12%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.34%	95.56%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.12%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.55%	89.00%
CHEMBL2581	P07339	Cathepsin D	88.34%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.76%	91.71%
CHEMBL4208	P20618	Proteasome component C5	86.11%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	81.78%	83.57%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.75%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.27%	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.

Acanthosyris paulo-alvinii