Hypocreasin

Details

• Internal ID: 6d2e71e6-6f6d-4702-9948-44635b5ada93
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives
• IUPAC Name: 3-hydroxy-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-2,5-dione
• InChI: InChI=1S/C16H20N2O4/c1-11(2)7-8-22-13-5-3-12(4-6-13)9-16(21)15(20)17-10-14(19)18-16/h3-7,21H,8-10H2,1-2H3,(H,17,20)(H,18,19)
• InChI Key: WCUMSRYVSAYALB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀N₂O₄
• Molecular Weight: 304.34 g/mol
• Exact Mass: 304.14230712 g/mol
• Topological Polar Surface Area (TPSA): 87.70 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 0.51
• H-Bond Acceptor: 4
• H-Bond Donor: 3
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9131	91.31%
Caco-2	-	0.5904	59.04%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	+	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7534	75.34%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9502	95.02%
OATP1B3 inhibitior	+	0.9390	93.90%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.6762	67.62%
P-glycoprotein inhibitior	-	0.8061	80.61%
P-glycoprotein substrate	-	0.7698	76.98%
CYP3A4 substrate	+	0.5631	56.31%
CYP2C9 substrate	-	0.8060	80.60%
CYP2D6 substrate	-	0.8215	82.15%
CYP3A4 inhibition	-	0.9153	91.53%
CYP2C9 inhibition	-	0.8613	86.13%
CYP2C19 inhibition	-	0.8407	84.07%
CYP2D6 inhibition	-	0.8862	88.62%
CYP1A2 inhibition	-	0.8701	87.01%
CYP2C8 inhibition	-	0.7227	72.27%
CYP inhibitory promiscuity	-	0.9417	94.17%
UGT catelyzed	-	0.8000	80.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6727	67.27%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9799	97.99%
Skin irritation	-	0.7558	75.58%
Skin corrosion	-	0.9326	93.26%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6394	63.94%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.6645	66.45%
skin sensitisation	-	0.8390	83.90%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.8778	87.78%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.5693	56.93%
Acute Oral Toxicity (c)	III	0.6661	66.61%
Estrogen receptor binding	+	0.6631	66.31%
Androgen receptor binding	+	0.6595	65.95%
Thyroid receptor binding	+	0.5319	53.19%
Glucocorticoid receptor binding	-	0.6451	64.51%
Aromatase binding	+	0.6154	61.54%
PPAR gamma	+	0.7164	71.64%
Honey bee toxicity	-	0.8154	81.54%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	-	0.3868	38.68%

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	97.72%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.46%	91.11%
CHEMBL4208	P20618	Proteasome component C5	96.16%	90.00%
CHEMBL2581	P07339	Cathepsin D	95.82%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.36%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	93.35%	94.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.24%	94.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.07%	90.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.39%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	85.88%	98.59%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.81%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.71%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	83.80%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.67%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	82.27%	94.73%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.04%	91.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102313310
• LOTUS: LTS0226526
• wikiData: Q104200107