(+)-chizhine E

Details

• Internal ID: cc0605ce-194c-4b96-b843-bbdf05f42a28
• Taxonomy: Benzenoids > Phenols > Benzenediols > Hydroquinones
• IUPAC Name: (E)-5-[(2R)-2-(2,5-dihydroxyphenyl)-5-oxo-2H-furan-4-yl]-2-methylpent-2-enal
• InChI: InChI=1S/C16H16O5/c1-10(9-17)3-2-4-11-7-15(21-16(11)20)13-8-12(18)5-6-14(13)19/h3,5-9,15,18-19H,2,4H2,1H3/b10-3+/t15-/m1/s1
• InChI Key: RMRKJRDHXPFMFC-RDJHCISDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₅
• Molecular Weight: 288.29 g/mol
• Exact Mass: 288.09977361 g/mol
• Topological Polar Surface Area (TPSA): 83.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 5
• H-Bond Donor: 2
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9854	98.54%
Caco-2	-	0.7936	79.36%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8791	87.91%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8472	84.72%
OATP1B3 inhibitior	+	0.9339	93.39%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.4647	46.47%
P-glycoprotein inhibitior	-	0.9237	92.37%
P-glycoprotein substrate	-	0.6778	67.78%
CYP3A4 substrate	+	0.5414	54.14%
CYP2C9 substrate	+	0.7799	77.99%
CYP2D6 substrate	-	0.8591	85.91%
CYP3A4 inhibition	-	0.7745	77.45%
CYP2C9 inhibition	+	0.7252	72.52%
CYP2C19 inhibition	+	0.6087	60.87%
CYP2D6 inhibition	-	0.8923	89.23%
CYP1A2 inhibition	+	0.7618	76.18%
CYP2C8 inhibition	-	0.6058	60.58%
CYP inhibitory promiscuity	+	0.6959	69.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8664	86.64%
Carcinogenicity (trinary)	Non-required	0.5070	50.70%
Eye corrosion	-	0.9725	97.25%
Eye irritation	-	0.7007	70.07%
Skin irritation	-	0.5685	56.85%
Skin corrosion	-	0.8687	86.87%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7485	74.85%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.6711	67.11%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5000	50.00%
Nephrotoxicity	-	0.6765	67.65%
Acute Oral Toxicity (c)	III	0.5290	52.90%
Estrogen receptor binding	+	0.8775	87.75%
Androgen receptor binding	-	0.5260	52.60%
Thyroid receptor binding	+	0.5336	53.36%
Glucocorticoid receptor binding	+	0.8439	84.39%
Aromatase binding	+	0.7174	71.74%
PPAR gamma	+	0.7445	74.45%
Honey bee toxicity	-	0.8629	86.29%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9906	99.06%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.88%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.62%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.28%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.81%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.16%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.16%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.35%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.19%	94.45%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.81%	93.40%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.22%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.18%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	80.56%	83.82%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 101905611
• LOTUS: LTS0259589
• wikiData: Q77379485