[3,5-Diacetyloxy-4-(2,4,6-triacetyloxy-3-chlorophenyl)phenyl] acetate

Details

• Internal ID: e6f51000-f93f-41bd-beeb-4af9e0ef867f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Hexacarboxylic acids and derivatives
• IUPAC Name: [3,5-diacetyloxy-4-(2,4,6-triacetyloxy-3-chlorophenyl)phenyl] acetate
• SMILES (Canonical): CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C2=C(C(=C(C=C2OC(=O)C)OC(=O)C)Cl)OC(=O)C)OC(=O)C
• SMILES (Isomeric): CC(=O)OC1=CC(=C(C(=C1)OC(=O)C)C2=C(C(=C(C=C2OC(=O)C)OC(=O)C)Cl)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H21ClO12/c1-10(26)32-16-7-17(33-11(2)27)21(18(8-16)34-12(3)28)22-19(35-13(4)29)9-20(36-14(5)30)23(25)24(22)37-15(6)31/h7-9H,1-6H3
• InChI Key: CGHUZEVHPBDGHE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₁ClO₁₂
• Molecular Weight: 536.90 g/mol
• Exact Mass: 536.0721538 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.56
• H-Bond Acceptor: 12
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9950	99.50%
Caco-2	+	0.5127	51.27%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8632	86.32%
OATP2B1 inhibitior	-	0.8608	86.08%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9338	93.38%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9368	93.68%
P-glycoprotein inhibitior	+	0.6609	66.09%
P-glycoprotein substrate	-	0.9467	94.67%
CYP3A4 substrate	-	0.5096	50.96%
CYP2C9 substrate	-	0.6302	63.02%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.9070	90.70%
CYP2C9 inhibition	-	0.6010	60.10%
CYP2C19 inhibition	+	0.6591	65.91%
CYP2D6 inhibition	-	0.9446	94.46%
CYP1A2 inhibition	+	0.8613	86.13%
CYP2C8 inhibition	-	0.6033	60.33%
CYP inhibitory promiscuity	+	0.5744	57.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5888	58.88%
Carcinogenicity (trinary)	Danger	0.4175	41.75%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.7062	70.62%
Skin irritation	-	0.8214	82.14%
Skin corrosion	-	0.9356	93.56%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3966	39.66%
Micronuclear	+	0.5981	59.81%
Hepatotoxicity	+	0.6250	62.50%
skin sensitisation	-	0.8845	88.45%
Respiratory toxicity	-	0.8444	84.44%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	+	0.6917	69.17%
Acute Oral Toxicity (c)	III	0.7126	71.26%
Estrogen receptor binding	+	0.9100	91.00%
Androgen receptor binding	+	0.6530	65.30%
Thyroid receptor binding	+	0.5439	54.39%
Glucocorticoid receptor binding	+	0.7136	71.36%
Aromatase binding	-	0.5698	56.98%
PPAR gamma	+	0.7519	75.19%
Honey bee toxicity	-	0.8252	82.52%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5104	51.04%
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	95.93%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL4208	P20618	Proteasome component C5	89.26%	90.00%
CHEMBL3401	O75469	Pregnane X receptor	88.10%	94.73%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.62%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.23%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.95%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.55%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.28%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.14%	95.56%
CHEMBL2581	P07339	Cathepsin D	81.12%	98.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10816203
• LOTUS: LTS0022516
• wikiData: Q104957685