[(3R,4S,5S,6R)-5-benzoyloxy-3-ethoxy-4,6-dihydroxycyclohexen-1-yl]methyl benzoate

Details

• Internal ID: 1d0414d4-fd3c-4887-aa82-595bbffd3fbd
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: [(3R,4S,5S,6R)-5-benzoyloxy-3-ethoxy-4,6-dihydroxycyclohexen-1-yl]methyl benzoate
• InChI: InChI=1S/C23H24O7/c1-2-28-18-13-17(14-29-22(26)15-9-5-3-6-10-15)19(24)21(20(18)25)30-23(27)16-11-7-4-8-12-16/h3-13,18-21,24-25H,2,14H2,1H3/t18-,19-,20+,21+/m1/s1
• InChI Key: RYEOZIABHQCJNZ-CGXNFDGLSA-N
• Popularity: 3 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	+	0.8590	85.90%
Caco-2	-	0.7862	78.62%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.8747	87.47%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8920	89.20%
OATP1B3 inhibitior	+	0.9503	95.03%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8838	88.38%
BSEP inhibitior	+	0.6464	64.64%
P-glycoprotein inhibitior	+	0.7466	74.66%
P-glycoprotein substrate	-	0.8306	83.06%
CYP3A4 substrate	+	0.5454	54.54%
CYP2C9 substrate	-	0.8005	80.05%
CYP2D6 substrate	-	0.8234	82.34%
CYP3A4 inhibition	-	0.9643	96.43%
CYP2C9 inhibition	+	0.6071	60.71%
CYP2C19 inhibition	-	0.6896	68.96%
CYP2D6 inhibition	-	0.8254	82.54%
CYP1A2 inhibition	-	0.6250	62.50%
CYP2C8 inhibition	+	0.5918	59.18%
CYP inhibitory promiscuity	+	0.5577	55.77%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8276	82.76%
Carcinogenicity (trinary)	Non-required	0.6818	68.18%
Eye corrosion	-	0.9937	99.37%
Eye irritation	-	0.9181	91.81%
Skin irritation	-	0.8098	80.98%
Skin corrosion	-	0.9585	95.85%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5367	53.67%
Micronuclear	+	0.5174	51.74%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.7164	71.64%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	-	0.5250	52.50%
Nephrotoxicity	+	0.5975	59.75%
Acute Oral Toxicity (c)	III	0.6798	67.98%
Estrogen receptor binding	+	0.6144	61.44%
Androgen receptor binding	-	0.5985	59.85%
Thyroid receptor binding	-	0.6533	65.33%
Glucocorticoid receptor binding	-	0.5627	56.27%
Aromatase binding	-	0.7053	70.53%
PPAR gamma	+	0.5275	52.75%
Honey bee toxicity	-	0.8100	81.00%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9938	99.38%

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	96.49%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.14%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.16%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.09%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.90%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.08%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	80.87%	94.73%

Plants that contains it

• Uvaria calamistrata

Cross-Links

• PubChem: 162992386
• LOTUS: LTS0061357
• wikiData: Q105247520