[2-(2-Acetyloxy-4,6-dimethoxy-3-methylbenzoyl)-3,5-dimethoxy-6-methylphenyl] acetate

Details

• Internal ID: 0c1844e9-0f65-4093-8909-7c1ccb44d7c4
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2-(2-acetyloxy-4,6-dimethoxy-3-methylbenzoyl)-3,5-dimethoxy-6-methylphenyl] acetate
• SMILES (Canonical): CC1=C(C(=C(C=C1OC)OC)C(=O)C2=C(C=C(C(=C2OC(=O)C)C)OC)OC)OC(=O)C
• SMILES (Isomeric): CC1=C(C(=C(C=C1OC)OC)C(=O)C2=C(C=C(C(=C2OC(=O)C)C)OC)OC)OC(=O)C
• InChI: InChI=1S/C23H26O9/c1-11-15(27-5)9-17(29-7)19(22(11)31-13(3)24)21(26)20-18(30-8)10-16(28-6)12(2)23(20)32-14(4)25/h9-10H,1-8H3
• InChI Key: YCVHMRXQLPBYDW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₉
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.15768240 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 3.42
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9921	99.21%
Caco-2	+	0.6925	69.25%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6143	61.43%
Subcellular localzation	Mitochondria	0.8936	89.36%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9132	91.32%
OATP1B3 inhibitior	+	0.9304	93.04%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7192	71.92%
P-glycoprotein inhibitior	+	0.7833	78.33%
P-glycoprotein substrate	-	0.9277	92.77%
CYP3A4 substrate	-	0.6148	61.48%
CYP2C9 substrate	-	0.7424	74.24%
CYP2D6 substrate	-	0.8401	84.01%
CYP3A4 inhibition	-	0.8444	84.44%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.8371	83.71%
CYP2D6 inhibition	-	0.9542	95.42%
CYP1A2 inhibition	+	0.8904	89.04%
CYP2C8 inhibition	-	0.7522	75.22%
CYP inhibitory promiscuity	-	0.5413	54.13%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6479	64.79%
Carcinogenicity (trinary)	Non-required	0.6385	63.85%
Eye corrosion	-	0.9646	96.46%
Eye irritation	+	0.6317	63.17%
Skin irritation	-	0.8906	89.06%
Skin corrosion	-	0.9871	98.71%
Ames mutagenesis	-	0.6464	64.64%
Human Ether-a-go-go-Related Gene inhibition	-	0.5277	52.77%
Micronuclear	+	0.5507	55.07%
Hepatotoxicity	+	0.6284	62.84%
skin sensitisation	-	0.9767	97.67%
Respiratory toxicity	-	0.8222	82.22%
Reproductive toxicity	+	0.5836	58.36%
Mitochondrial toxicity	-	0.7500	75.00%
Nephrotoxicity	+	0.4750	47.50%
Acute Oral Toxicity (c)	III	0.4505	45.05%
Estrogen receptor binding	+	0.8140	81.40%
Androgen receptor binding	-	0.5407	54.07%
Thyroid receptor binding	+	0.5646	56.46%
Glucocorticoid receptor binding	+	0.6684	66.84%
Aromatase binding	+	0.6177	61.77%
PPAR gamma	+	0.6508	65.08%
Honey bee toxicity	-	0.8244	82.44%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.6455	64.55%
Fish aquatic toxicity	+	0.9930	99.30%

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	93.03%	96.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.58%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.60%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.55%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.83%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.47%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.29%	99.17%
CHEMBL2535	P11166	Glucose transporter	82.19%	98.75%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.15%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.01%	91.11%

Plants that contains it

• Qualea labouriauana

Cross-Links

• PubChem: 162943871
• LOTUS: LTS0198449
• wikiData: Q104201579