(4-Benzoyloxy-3-ethoxy-5,6-dihydroxycyclohexen-1-yl)methyl benzoate

Details

• Internal ID: ab6d128d-8a4d-4cb5-8f63-4c390f7ccfe8
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (4-benzoyloxy-3-ethoxy-5,6-dihydroxycyclohexen-1-yl)methyl benzoate
• SMILES (Canonical): CCOC1C=C(C(C(C1OC(=O)C2=CC=CC=C2)O)O)COC(=O)C3=CC=CC=C3
• SMILES (Isomeric): CCOC1C=C(C(C(C1OC(=O)C2=CC=CC=C2)O)O)COC(=O)C3=CC=CC=C3
• InChI: InChI=1S/C23H24O7/c1-2-28-18-13-17(14-29-22(26)15-9-5-3-6-10-15)19(24)20(25)21(18)30-23(27)16-11-7-4-8-12-16/h3-13,18-21,24-25H,2,14H2,1H3
• InChI Key: SDPCVZOIZUCYCO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₇
• Molecular Weight: 412.40 g/mol
• Exact Mass: 412.15220310 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 2.14
• H-Bond Acceptor: 7
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8919	89.19%
Caco-2	-	0.7495	74.95%
Blood Brain Barrier	-	0.6000	60.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9090	90.90%
OATP2B1 inhibitior	-	0.8582	85.82%
OATP1B1 inhibitior	+	0.8802	88.02%
OATP1B3 inhibitior	+	0.9563	95.63%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.6960	69.60%
P-glycoprotein inhibitior	+	0.6901	69.01%
P-glycoprotein substrate	-	0.8061	80.61%
CYP3A4 substrate	+	0.5514	55.14%
CYP2C9 substrate	-	0.8004	80.04%
CYP2D6 substrate	-	0.8290	82.90%
CYP3A4 inhibition	-	0.9594	95.94%
CYP2C9 inhibition	+	0.5996	59.96%
CYP2C19 inhibition	-	0.6965	69.65%
CYP2D6 inhibition	-	0.8171	81.71%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.5685	56.85%
CYP inhibitory promiscuity	-	0.6371	63.71%
UGT catelyzed	-	0.7000	70.00%
Carcinogenicity (binary)	-	0.7776	77.76%
Carcinogenicity (trinary)	Non-required	0.6603	66.03%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9091	90.91%
Skin irritation	-	0.8214	82.14%
Skin corrosion	-	0.9593	95.93%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5098	50.98%
Micronuclear	+	0.5474	54.74%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.7210	72.10%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5472	54.72%
Acute Oral Toxicity (c)	III	0.6651	66.51%
Estrogen receptor binding	+	0.6463	64.63%
Androgen receptor binding	-	0.5973	59.73%
Thyroid receptor binding	-	0.6042	60.42%
Glucocorticoid receptor binding	-	0.5218	52.18%
Aromatase binding	-	0.6924	69.24%
PPAR gamma	-	0.5567	55.67%
Honey bee toxicity	-	0.8104	81.04%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5855	58.55%
Fish aquatic toxicity	+	0.9959	99.59%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	97.28%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.76%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.53%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.21%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.00%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	88.04%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.78%	95.56%

Plants that contains it

• Uvaria calamistrata

Cross-Links

• PubChem: 163089689
• LOTUS: LTS0178250
• wikiData: Q105250767