Evelynin

Details

• Internal ID: 422cfc33-2d63-446d-babb-81f22360436e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: 2-[3-(3,4-dimethoxyphenyl)-3-oxopropyl]-3,5-dimethoxycyclohexa-2,5-diene-1,4-dione
• SMILES (Canonical): COC1=C(C=C(C=C1)C(=O)CCC2=C(C(=O)C(=CC2=O)OC)OC)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)C(=O)CCC2=C(C(=O)C(=CC2=O)OC)OC)OC
• InChI: InChI=1S/C19H20O7/c1-23-15-8-5-11(9-16(15)24-2)13(20)7-6-12-14(21)10-17(25-3)18(22)19(12)26-4/h5,8-10H,6-7H2,1-4H3
• InChI Key: RESAUZHVVYGGHO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₀O₇
• Molecular Weight: 360.40 g/mol
• Exact Mass: 360.12090297 g/mol
• Topological Polar Surface Area (TPSA): 88.10 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 2.25
• H-Bond Acceptor: 7
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• CHEMBL1224594

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9931	99.31%
Caco-2	+	0.8338	83.38%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7714	77.14%
Subcellular localzation	Mitochondria	0.8520	85.20%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9472	94.72%
OATP1B3 inhibitior	+	0.9518	95.18%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.6105	61.05%
P-glycoprotein inhibitior	+	0.6559	65.59%
P-glycoprotein substrate	-	0.5955	59.55%
CYP3A4 substrate	-	0.5000	50.00%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7725	77.25%
CYP3A4 inhibition	-	0.5368	53.68%
CYP2C9 inhibition	-	0.6086	60.86%
CYP2C19 inhibition	+	0.8834	88.34%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	+	0.7895	78.95%
CYP2C8 inhibition	+	0.5504	55.04%
CYP inhibitory promiscuity	+	0.7783	77.83%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7875	78.75%
Carcinogenicity (trinary)	Non-required	0.6744	67.44%
Eye corrosion	-	0.9747	97.47%
Eye irritation	-	0.7962	79.62%
Skin irritation	-	0.8354	83.54%
Skin corrosion	-	0.9783	97.83%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5118	51.18%
Micronuclear	-	0.6467	64.67%
Hepatotoxicity	-	0.5295	52.95%
skin sensitisation	-	0.7557	75.57%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.8625	86.25%
Nephrotoxicity	-	0.5674	56.74%
Acute Oral Toxicity (c)	III	0.6283	62.83%
Estrogen receptor binding	+	0.8944	89.44%
Androgen receptor binding	+	0.5545	55.45%
Thyroid receptor binding	+	0.5969	59.69%
Glucocorticoid receptor binding	+	0.7754	77.54%
Aromatase binding	-	0.7167	71.67%
PPAR gamma	-	0.5374	53.74%
Honey bee toxicity	-	0.9396	93.96%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.9597	95.97%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.43%	86.33%
CHEMBL2535	P11166	Glucose transporter	94.54%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.14%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.94%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.33%	95.56%
CHEMBL4208	P20618	Proteasome component C5	91.06%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	89.80%	90.20%
CHEMBL2443	P49862	Kallikrein 7	87.38%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.33%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.07%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.89%	92.94%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	81.14%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.47%	89.00%

Plants that contains it

• Anthriscus sylvestris
• Tacca chantrieri

Cross-Links

• PubChem: 46938776
• NPASS: NPC153453
• ChEMBL: CHEMBL1224594
• LOTUS: LTS0108214
• wikiData: Q105235052