Dysidin

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	355781e5-6e7b-4201-9570-dbc7b3fcfda5
Taxonomy	Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid imides > N-substituted carboxylic acid imides
IUPAC Name	(2S)-3-methoxy-2-propan-2-yl-1-[(E,5S)-6,6,6-trichloro-3-methoxy-5-methylhex-2-enoyl]-2H-pyrrol-5-one
SMILES (Canonical)	CC(C)C1C(=CC(=O)N1C(=O)C=C(CC(C)C(Cl)(Cl)Cl)OC)OC
SMILES (Isomeric)	C[C@@H](C/C(=C\C(=O)N1[C@H](C(=CC1=O)OC)C(C)C)/OC)C(Cl)(Cl)Cl
InChI	InChI=1S/C16H22Cl3NO4/c1-9(2)15-12(24-5)8-14(22)20(15)13(21)7-11(23-4)6-10(3)16(17,18)19/h7-10,15H,6H2,1-5H3/b11-7+/t10-,15-/m0/s1
InChI Key	PXUALOWHEHOKSO-SOXOQJGTSA-N
Popularity	2 references in papers

Physical and Chemical Properties

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Molecular Formula	C₁₆H₂₂Cl₃NO₄
Molecular Weight	398.70 g/mol
Exact Mass	397.061441 g/mol
Topological Polar Surface Area (TPSA)	55.80 Å²
XlogP	3.80
Atomic LogP (AlogP)	3.84
H-Bond Acceptor	4
H-Bond Donor	0
Rotatable Bonds	6

Synonyms

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63079-71-0

2H-Pyrrol-2-one, 1,5-dihydro-4-methoxy-5-(1-methylethyl)-1-(6,6,6-trichloro-3-methoxy-5-methyl-1-oxo-2-hexenyl)-, [S-[R*,R*-(E)]]-

NSC622169

NSC-622169

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	+	0.9775	97.75%
Caco-2	+	0.6067	60.67%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6445	64.45%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9047	90.47%
OATP1B3 inhibitior	+	0.9349	93.49%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.6923	69.23%
P-glycoprotein inhibitior	-	0.7105	71.05%
P-glycoprotein substrate	-	0.5999	59.99%
CYP3A4 substrate	+	0.5760	57.60%
CYP2C9 substrate	+	0.6085	60.85%
CYP2D6 substrate	-	0.8955	89.55%
CYP3A4 inhibition	-	0.7645	76.45%
CYP2C9 inhibition	-	0.8000	80.00%
CYP2C19 inhibition	-	0.5320	53.20%
CYP2D6 inhibition	-	0.9092	90.92%
CYP1A2 inhibition	-	0.7725	77.25%
CYP2C8 inhibition	-	0.8031	80.31%
CYP inhibitory promiscuity	-	0.7275	72.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6777	67.77%
Carcinogenicity (trinary)	Non-required	0.5200	52.00%
Eye corrosion	-	0.9604	96.04%
Eye irritation	-	0.9073	90.73%
Skin irritation	-	0.7662	76.62%
Skin corrosion	-	0.8726	87.26%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4252	42.52%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	+	0.5910	59.10%
skin sensitisation	-	0.8487	84.87%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.5667	56.67%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	-	0.7148	71.48%
Acute Oral Toxicity (c)	III	0.4489	44.89%
Estrogen receptor binding	+	0.6452	64.52%
Androgen receptor binding	+	0.6291	62.91%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	+	0.6758	67.58%
Aromatase binding	+	0.6141	61.41%
PPAR gamma	+	0.6006	60.06%
Honey bee toxicity	-	0.8108	81.08%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.6152	61.52%
Fish aquatic toxicity	+	0.8295	82.95%

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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.53%	94.45%
CHEMBL2581	P07339	Cathepsin D	96.57%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.31%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.53%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.88%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.97%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL4208	P20618	Proteasome component C5	84.97%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.60%	95.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.41%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.12%	85.14%

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.

Achillea leptophylla

Aldama cordifolia

Cordiera macrophylla

Dioscorea futschauensis

Dorstenia barnimiana

Petrosedum forsterianum