[4-(3-Butanoyl-2,4,6-trihydroxyphenyl)-2-methylbut-2-enyl] acetate

Details

• Internal ID: 39342d71-f041-4ca5-a8bf-31b27eea6895
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones
• IUPAC Name: [4-(3-butanoyl-2,4,6-trihydroxyphenyl)-2-methylbut-2-enyl] acetate
• SMILES (Canonical): CCCC(=O)C1=C(C=C(C(=C1O)CC=C(C)COC(=O)C)O)O
• SMILES (Isomeric): CCCC(=O)C1=C(C=C(C(=C1O)CC=C(C)COC(=O)C)O)O
• InChI: InChI=1S/C17H22O6/c1-4-5-13(19)16-15(21)8-14(20)12(17(16)22)7-6-10(2)9-23-11(3)18/h6,8,20-22H,4-5,7,9H2,1-3H3
• InChI Key: SVJQMOHAXJTLCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₂O₆
• Molecular Weight: 322.40 g/mol
• Exact Mass: 322.14163842 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 2.84
• H-Bond Acceptor: 6
• H-Bond Donor: 3
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9776	97.76%
Caco-2	+	0.7522	75.22%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.9064	90.64%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8134	81.34%
OATP1B3 inhibitior	+	0.9312	93.12%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.7783	77.83%
P-glycoprotein inhibitior	-	0.7782	77.82%
P-glycoprotein substrate	-	0.7583	75.83%
CYP3A4 substrate	-	0.5289	52.89%
CYP2C9 substrate	+	0.6054	60.54%
CYP2D6 substrate	-	0.8703	87.03%
CYP3A4 inhibition	+	0.5649	56.49%
CYP2C9 inhibition	-	0.5711	57.11%
CYP2C19 inhibition	+	0.6548	65.48%
CYP2D6 inhibition	-	0.7636	76.36%
CYP1A2 inhibition	+	0.7624	76.24%
CYP2C8 inhibition	+	0.4698	46.98%
CYP inhibitory promiscuity	-	0.5225	52.25%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.7833	78.33%
Carcinogenicity (trinary)	Non-required	0.7084	70.84%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.4819	48.19%
Skin irritation	-	0.8077	80.77%
Skin corrosion	-	0.9602	96.02%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5089	50.89%
Micronuclear	-	0.8700	87.00%
Hepatotoxicity	+	0.5053	50.53%
skin sensitisation	-	0.6561	65.61%
Respiratory toxicity	-	0.6333	63.33%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.8632	86.32%
Acute Oral Toxicity (c)	III	0.5019	50.19%
Estrogen receptor binding	+	0.8448	84.48%
Androgen receptor binding	+	0.5324	53.24%
Thyroid receptor binding	-	0.6300	63.00%
Glucocorticoid receptor binding	+	0.7592	75.92%
Aromatase binding	+	0.5502	55.02%
PPAR gamma	+	0.7693	76.93%
Honey bee toxicity	-	0.9113	91.13%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6355	63.55%
Fish aquatic toxicity	+	1.0000	100.00%

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	97.76%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.91%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	94.37%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.23%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	91.69%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.97%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.39%	86.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.66%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.18%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.77%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.30%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.16%	95.56%

Plants that contains it

• Helichrysum asperum

Cross-Links

• PubChem: 129862912
• LOTUS: LTS0150266
• wikiData: Q105262100