3-[4-Acetyloxy-3-(2-acetyloxy-5-formyl-3-methoxyphenyl)-5-methoxyphenyl]prop-2-enyl acetate

Details

• Internal ID: 1d421e0c-5f82-476c-b3b6-a021af5ae610
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives
• IUPAC Name: 3-[4-acetyloxy-3-(2-acetyloxy-5-formyl-3-methoxyphenyl)-5-methoxyphenyl]prop-2-enyl acetate
• SMILES (Canonical): CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(=O)C)C2=C(C(=CC(=C2)C=O)OC)OC(=O)C
• SMILES (Isomeric): CC(=O)OCC=CC1=CC(=C(C(=C1)OC)OC(=O)C)C2=C(C(=CC(=C2)C=O)OC)OC(=O)C
• InChI: InChI=1S/C24H24O9/c1-14(26)31-8-6-7-17-9-19(23(32-15(2)27)21(11-17)29-4)20-10-18(13-25)12-22(30-5)24(20)33-16(3)28/h6-7,9-13H,8H2,1-5H3
• InChI Key: UOUABNNOFBUYPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₄O₉
• Molecular Weight: 456.40 g/mol
• Exact Mass: 456.14203234 g/mol
• Topological Polar Surface Area (TPSA): 114.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9954	99.54%
Caco-2	+	0.5279	52.79%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8894	88.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8239	82.39%
OATP1B3 inhibitior	+	0.8898	88.98%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9716	97.16%
P-glycoprotein inhibitior	+	0.9080	90.80%
P-glycoprotein substrate	-	0.8344	83.44%
CYP3A4 substrate	+	0.5265	52.65%
CYP2C9 substrate	-	0.5910	59.10%
CYP2D6 substrate	-	0.8535	85.35%
CYP3A4 inhibition	-	0.5425	54.25%
CYP2C9 inhibition	+	0.6154	61.54%
CYP2C19 inhibition	+	0.6684	66.84%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	+	0.7147	71.47%
CYP2C8 inhibition	-	0.5605	56.05%
CYP inhibitory promiscuity	+	0.7529	75.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7319	73.19%
Carcinogenicity (trinary)	Non-required	0.6440	64.40%
Eye corrosion	-	0.9913	99.13%
Eye irritation	-	0.8341	83.41%
Skin irritation	-	0.8815	88.15%
Skin corrosion	-	0.9865	98.65%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4460	44.60%
Micronuclear	-	0.5260	52.60%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	-	0.9036	90.36%
Respiratory toxicity	-	0.7000	70.00%
Reproductive toxicity	+	0.5059	50.59%
Mitochondrial toxicity	-	0.9500	95.00%
Nephrotoxicity	+	0.6482	64.82%
Acute Oral Toxicity (c)	III	0.6369	63.69%
Estrogen receptor binding	+	0.8657	86.57%
Androgen receptor binding	+	0.5665	56.65%
Thyroid receptor binding	+	0.6055	60.55%
Glucocorticoid receptor binding	+	0.8763	87.63%
Aromatase binding	-	0.6016	60.16%
PPAR gamma	+	0.6008	60.08%
Honey bee toxicity	-	0.7608	76.08%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5155	51.55%
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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.70%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.12%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.97%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.78%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.74%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.00%	95.50%

Plants that contains it

• Pinus taeda

Cross-Links

• PubChem: 163026426
• LOTUS: LTS0040359
• wikiData: Q105276569