Dysidamide F

Details

• Internal ID: a74d0a01-9296-4179-a7c6-cb9a645f37d1
• Taxonomy: Organoheterocyclic compounds > Pyrrolidines > Pyrrolidones > Pyrrolidine-2-ones
• IUPAC Name: (4S,5S)-4-hydroxy-3,3-dimethyl-5-[(2S)-3,3,3-trichloro-2-methylpropyl]pyrrolidin-2-one
• SMILES (Canonical): CC(CC1C(C(C(=O)N1)(C)C)O)C(Cl)(Cl)Cl
• SMILES (Isomeric): C[C@@H](C[C@H]1[C@H](C(C(=O)N1)(C)C)O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C10H16Cl3NO2/c1-5(10(11,12)13)4-6-7(15)9(2,3)8(16)14-6/h5-7,15H,4H2,1-3H3,(H,14,16)/t5-,6-,7+/m0/s1
• InChI Key: WXVMITZTZFBSBV-LYFYHCNISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀H₁₆Cl₃NO₂
• Molecular Weight: 288.60 g/mol
• Exact Mass: 287.024662 g/mol
• Topological Polar Surface Area (TPSA): 49.30 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): 2.27
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9886	98.86%
Caco-2	-	0.6535	65.35%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6478	64.78%
OATP2B1 inhibitior	-	0.8532	85.32%
OATP1B1 inhibitior	+	0.9315	93.15%
OATP1B3 inhibitior	+	0.9409	94.09%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9528	95.28%
P-glycoprotein inhibitior	-	0.9683	96.83%
P-glycoprotein substrate	-	0.8359	83.59%
CYP3A4 substrate	-	0.5487	54.87%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.8257	82.57%
CYP2C9 inhibition	-	0.7774	77.74%
CYP2C19 inhibition	-	0.6707	67.07%
CYP2D6 inhibition	-	0.8511	85.11%
CYP1A2 inhibition	-	0.8163	81.63%
CYP2C8 inhibition	-	0.9696	96.96%
CYP inhibitory promiscuity	-	0.6586	65.86%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7244	72.44%
Carcinogenicity (trinary)	Non-required	0.5961	59.61%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.9632	96.32%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.8605	86.05%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5411	54.11%
Micronuclear	-	0.5400	54.00%
Hepatotoxicity	+	0.7426	74.26%
skin sensitisation	-	0.7883	78.83%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	+	0.5875	58.75%
Nephrotoxicity	+	0.5183	51.83%
Acute Oral Toxicity (c)	III	0.5825	58.25%
Estrogen receptor binding	-	0.5776	57.76%
Androgen receptor binding	-	0.8572	85.72%
Thyroid receptor binding	+	0.6206	62.06%
Glucocorticoid receptor binding	-	0.6918	69.18%
Aromatase binding	-	0.5421	54.21%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.8488	84.88%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.7379	73.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.71%	94.45%
CHEMBL2581	P07339	Cathepsin D	94.70%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	93.08%	89.34%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.68%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.56%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.40%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.90%	95.56%
CHEMBL1937	Q92769	Histone deacetylase 2	81.77%	94.75%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	80.86%	82.69%

Plants that contains it

• Achillea leptophylla
• Aldama cordifolia
• Cordiera macrophylla
• Dioscorea futschauensis
• Dorstenia barnimiana
• Petrosedum forsterianum
• Rubia yunnanensis
• Uvaria mocoli
• Verbascum georgicum
• Zieria chevalieri

Cross-Links

• PubChem: 14825941
• NPASS: NPC209122
• LOTUS: LTS0085713
• wikiData: Q105314995