Senglutinosin

Details

• Internal ID: b708aebd-69cc-4d58-aefe-ceb8980f2510
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Xylenes > o-Xylenes
• IUPAC Name: [2-[(2,3-dimethylphenyl)methyl]-4-methylfuran-3-yl]methyl (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)OCC1=C(OC=C1C)CC2=CC=CC(=C2C)C
• InChI: InChI=1S/C20H24O3/c1-6-13(2)20(21)23-12-18-15(4)11-22-19(18)10-17-9-7-8-14(3)16(17)5/h6-9,11H,10,12H2,1-5H3/b13-6-
• InChI Key: KPKYGFYBRSEOLB-MLPAPPSSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₄O₃
• Molecular Weight: 312.40 g/mol
• Exact Mass: 312.17254462 g/mol
• Topological Polar Surface Area (TPSA): 39.40 Ų
• XlogP: 4.90
• Atomic LogP (AlogP): 4.81
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9959	99.59%
Caco-2	+	0.9461	94.61%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8295	82.95%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8650	86.50%
OATP1B3 inhibitior	+	0.9450	94.50%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8690	86.90%
P-glycoprotein inhibitior	-	0.4851	48.51%
P-glycoprotein substrate	-	0.8514	85.14%
CYP3A4 substrate	+	0.5184	51.84%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8770	87.70%
CYP3A4 inhibition	-	0.6459	64.59%
CYP2C9 inhibition	-	0.6841	68.41%
CYP2C19 inhibition	+	0.6058	60.58%
CYP2D6 inhibition	-	0.9350	93.50%
CYP1A2 inhibition	+	0.7421	74.21%
CYP2C8 inhibition	+	0.6144	61.44%
CYP inhibitory promiscuity	+	0.9136	91.36%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7328	73.28%
Carcinogenicity (trinary)	Non-required	0.6127	61.27%
Eye corrosion	-	0.9707	97.07%
Eye irritation	-	0.7871	78.71%
Skin irritation	-	0.7564	75.64%
Skin corrosion	-	0.9810	98.10%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.9403	94.03%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5875	58.75%
skin sensitisation	-	0.5377	53.77%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.5632	56.32%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	-	0.6095	60.95%
Acute Oral Toxicity (c)	III	0.5472	54.72%
Estrogen receptor binding	+	0.6479	64.79%
Androgen receptor binding	+	0.5384	53.84%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	+	0.7069	70.69%
Aromatase binding	-	0.5450	54.50%
PPAR gamma	+	0.6211	62.11%
Honey bee toxicity	-	0.8349	83.49%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.9955	99.55%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3401	O75469	Pregnane X receptor	95.54%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.96%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.23%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.80%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.63%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.99%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.93%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.72%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.31%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.20%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.06%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.22%	94.00%

Plants that contains it

• Senecio glutinosus

Cross-Links

• PubChem: 15627956
• LOTUS: LTS0261506
• wikiData: Q105144265