Chaplupyrrolidone B

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	871e2919-d568-4d0d-b1fd-9638a40223d0
Taxonomy	Benzenoids > Benzene and substituted derivatives
IUPAC Name	(2S)-2-methoxy-1-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILES (Canonical)	COC1C=CC(=O)N1C(=O)CCC2=CC=CC=C2
SMILES (Isomeric)	CO[C@H]1C=CC(=O)N1C(=O)CCC2=CC=CC=C2
InChI	InChI=1S/C14H15NO3/c1-18-14-10-9-13(17)15(14)12(16)8-7-11-5-3-2-4-6-11/h2-6,9-10,14H,7-8H2,1H3/t14-/m0/s1
InChI Key	MRNPTAZQENDIGM-AWEZNQCLSA-N
Popularity	1 reference in papers

Physical and Chemical Properties

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Molecular Formula	C₁₄H₁₅NO₃
Molecular Weight	245.27 g/mol
Exact Mass	245.10519334 g/mol
Topological Polar Surface Area (TPSA)	46.60 Å²
XlogP	1.50
Atomic LogP (AlogP)	1.52
H-Bond Acceptor	3
H-Bond Donor	0
Rotatable Bonds	4

Synonyms

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CHEMBL4063069

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	+	0.9932	99.32%
Caco-2	+	0.8921	89.21%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.7335	73.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8834	88.34%
OATP1B3 inhibitior	+	0.9498	94.98%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.8598	85.98%
BSEP inhibitior	-	0.5847	58.47%
P-glycoprotein inhibitior	-	0.8592	85.92%
P-glycoprotein substrate	-	0.8144	81.44%
CYP3A4 substrate	+	0.5324	53.24%
CYP2C9 substrate	-	0.8028	80.28%
CYP2D6 substrate	-	0.8566	85.66%
CYP3A4 inhibition	-	0.8699	86.99%
CYP2C9 inhibition	-	0.6330	63.30%
CYP2C19 inhibition	+	0.6133	61.33%
CYP2D6 inhibition	-	0.9015	90.15%
CYP1A2 inhibition	-	0.5148	51.48%
CYP2C8 inhibition	-	0.7392	73.92%
CYP inhibitory promiscuity	-	0.7698	76.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5594	55.94%
Eye corrosion	-	0.9342	93.42%
Eye irritation	-	0.5767	57.67%
Skin irritation	-	0.7716	77.16%
Skin corrosion	-	0.8902	89.02%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5566	55.66%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	+	0.6108	61.08%
skin sensitisation	-	0.9162	91.62%
Respiratory toxicity	+	0.6333	63.33%
Reproductive toxicity	+	0.6333	63.33%
Mitochondrial toxicity	+	0.5717	57.17%
Nephrotoxicity	-	0.7383	73.83%
Acute Oral Toxicity (c)	III	0.6949	69.49%
Estrogen receptor binding	-	0.6892	68.92%
Androgen receptor binding	-	0.5468	54.68%
Thyroid receptor binding	-	0.6940	69.40%
Glucocorticoid receptor binding	-	0.5438	54.38%
Aromatase binding	+	0.5875	58.75%
PPAR gamma	-	0.8524	85.24%
Honey bee toxicity	-	0.9123	91.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	-	0.5985	59.85%

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	98.35%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.93%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.59%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.31%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.79%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.45%	99.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.03%	94.62%
CHEMBL221	P23219	Cyclooxygenase-1	80.94%	90.17%

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