(5,9-Diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl) 4-hydroxybenzoate

Details

• Internal ID: 8e424396-4305-4a24-bdc9-40dcef96899a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives
• IUPAC Name: (5,9-diethoxy-4-hydroxy-2,10-dioxatricyclo[5.3.1.04,11]undecan-6-yl) 4-hydroxybenzoate
• InChI: InChI=1S/C20H26O8/c1-3-24-14-9-13-15-19(27-14)26-10-20(15,23)17(25-4-2)16(13)28-18(22)11-5-7-12(21)8-6-11/h5-8,13-17,19,21,23H,3-4,9-10H2,1-2H3
• InChI Key: RHGSFCCCOFIJLD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₆O₈
• Molecular Weight: 394.40 g/mol
• Exact Mass: 394.16276778 g/mol
• Topological Polar Surface Area (TPSA): 104.00 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 8
• H-Bond Donor: 2
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9340	93.40%
Caco-2	-	0.5559	55.59%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.7519	75.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8174	81.74%
OATP1B3 inhibitior	+	0.9216	92.16%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	-	0.6185	61.85%
P-glycoprotein inhibitior	-	0.5266	52.66%
P-glycoprotein substrate	+	0.5235	52.35%
CYP3A4 substrate	+	0.6547	65.47%
CYP2C9 substrate	-	0.8015	80.15%
CYP2D6 substrate	-	0.8500	85.00%
CYP3A4 inhibition	-	0.5891	58.91%
CYP2C9 inhibition	-	0.7841	78.41%
CYP2C19 inhibition	-	0.5938	59.38%
CYP2D6 inhibition	-	0.9117	91.17%
CYP1A2 inhibition	-	0.8115	81.15%
CYP2C8 inhibition	+	0.8331	83.31%
CYP inhibitory promiscuity	-	0.6345	63.45%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4882	48.82%
Eye corrosion	-	0.9928	99.28%
Eye irritation	-	0.8775	87.75%
Skin irritation	-	0.7712	77.12%
Skin corrosion	-	0.9563	95.63%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6621	66.21%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8406	84.06%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6956	69.56%
Acute Oral Toxicity (c)	III	0.4104	41.04%
Estrogen receptor binding	+	0.7857	78.57%
Androgen receptor binding	+	0.5856	58.56%
Thyroid receptor binding	+	0.6777	67.77%
Glucocorticoid receptor binding	+	0.5554	55.54%
Aromatase binding	+	0.5562	55.62%
PPAR gamma	+	0.6550	65.50%
Honey bee toxicity	-	0.8202	82.02%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	+	0.9376	93.76%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3137262	O60341	LSD1/CoREST complex	94.97%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.47%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.04%	86.33%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL4208	P20618	Proteasome component C5	91.06%	90.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.62%	97.21%
CHEMBL242	Q92731	Estrogen receptor beta	86.87%	98.35%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.70%	90.24%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.52%	95.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.01%	96.95%
CHEMBL2996	Q05655	Protein kinase C delta	85.46%	97.79%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	83.51%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.61%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.47%	92.94%

Plants that contains it

• Catalpa speciosa

Cross-Links

• PubChem: 162848534
• LOTUS: LTS0027814
• wikiData: Q105236345