(6-Acetyloxy-5-benzoyloxy-2-ethoxy-1-hydroxycyclohex-3-en-1-yl)methyl benzoate

Details

• Internal ID: 1e7aaa91-d9a7-4b82-8216-714d79d237dd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (6-acetyloxy-5-benzoyloxy-2-ethoxy-1-hydroxycyclohex-3-en-1-yl)methyl benzoate
• SMILES (Canonical): CCOC1C=CC(C(C1(COC(=O)C2=CC=CC=C2)O)OC(=O)C)OC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CCOC1C=CC(C(C1(COC(=O)C2=CC=CC=C2)O)OC(=O)C)OC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C25H26O8/c1-3-30-21-15-14-20(33-24(28)19-12-8-5-9-13-19)22(32-17(2)26)25(21,29)16-31-23(27)18-10-6-4-7-11-18/h4-15,20-22,29H,3,16H2,1-2H3
• InChI Key: HSNLHHFYRZYQMK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₂₆O₈
• Molecular Weight: 454.50 g/mol
• Exact Mass: 454.16276778 g/mol
• Topological Polar Surface Area (TPSA): 108.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 2.71
• H-Bond Acceptor: 8
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9621	96.21%
Caco-2	-	0.7612	76.12%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8987	89.87%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9100	91.00%
OATP1B3 inhibitior	+	0.9568	95.68%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8645	86.45%
P-glycoprotein inhibitior	+	0.8427	84.27%
P-glycoprotein substrate	-	0.7121	71.21%
CYP3A4 substrate	+	0.5607	56.07%
CYP2C9 substrate	-	0.7775	77.75%
CYP2D6 substrate	-	0.8769	87.69%
CYP3A4 inhibition	-	0.8503	85.03%
CYP2C9 inhibition	-	0.6646	66.46%
CYP2C19 inhibition	-	0.7086	70.86%
CYP2D6 inhibition	-	0.9059	90.59%
CYP1A2 inhibition	-	0.8372	83.72%
CYP2C8 inhibition	+	0.6858	68.58%
CYP inhibitory promiscuity	-	0.8222	82.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.7821	78.21%
Carcinogenicity (trinary)	Non-required	0.7055	70.55%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8942	89.42%
Skin irritation	-	0.8167	81.67%
Skin corrosion	-	0.9690	96.90%
Ames mutagenesis	-	0.7700	77.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7282	72.82%
Micronuclear	-	0.5926	59.26%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.7144	71.44%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	-	0.5000	50.00%
Mitochondrial toxicity	-	0.6875	68.75%
Nephrotoxicity	+	0.7342	73.42%
Acute Oral Toxicity (c)	III	0.6818	68.18%
Estrogen receptor binding	+	0.7465	74.65%
Androgen receptor binding	-	0.5091	50.91%
Thyroid receptor binding	+	0.5431	54.31%
Glucocorticoid receptor binding	+	0.6251	62.51%
Aromatase binding	-	0.5782	57.82%
PPAR gamma	+	0.5937	59.37%
Honey bee toxicity	-	0.8406	84.06%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6155	61.55%
Fish aquatic toxicity	+	0.9880	98.80%

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	96.63%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.36%	86.33%
CHEMBL2581	P07339	Cathepsin D	95.33%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	94.56%	90.17%
CHEMBL5028	O14672	ADAM10	84.46%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.86%	97.21%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	82.29%	91.11%
CHEMBL2535	P11166	Glucose transporter	81.51%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.44%	95.50%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.26%	82.69%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.26%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.12%	95.56%

Plants that contains it

• Uvaria grandiflora

Cross-Links

• PubChem: 163025919
• LOTUS: LTS0266839
• wikiData: Q105033150