9,10-Diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone

Details

• Internal ID: 32916fe8-a6ad-40ba-9d01-744861020019
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: 9,10-diethyl-11-hydroxy-3-methyl-5,14-dioxatricyclo[10.3.0.03,7]pentadeca-1(12),7-diene-4,6,13,15-tetrone
• SMILES (Canonical): CCC1C=C2C(=O)OC(=O)C2(CC3=C(C(C1CC)O)C(=O)OC3=O)C
• SMILES (Isomeric): CCC1C=C2C(=O)OC(=O)C2(CC3=C(C(C1CC)O)C(=O)OC3=O)C
• InChI: InChI=1S/C18H20O7/c1-4-8-6-11-15(21)25-17(23)18(11,3)7-10-12(13(19)9(8)5-2)16(22)24-14(10)20/h6,8-9,13,19H,4-5,7H2,1-3H3
• InChI Key: VERYNZFRBNJXKD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₇
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.12090297 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.20
• H-Bond Acceptor: 7
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9868	98.68%
Caco-2	+	0.8502	85.02%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6883	68.83%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8953	89.53%
OATP1B3 inhibitior	+	0.9236	92.36%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6790	67.90%
P-glycoprotein inhibitior	-	0.6808	68.08%
P-glycoprotein substrate	-	0.7786	77.86%
CYP3A4 substrate	+	0.5488	54.88%
CYP2C9 substrate	-	0.7982	79.82%
CYP2D6 substrate	-	0.8626	86.26%
CYP3A4 inhibition	-	0.5095	50.95%
CYP2C9 inhibition	-	0.6287	62.87%
CYP2C19 inhibition	-	0.7782	77.82%
CYP2D6 inhibition	-	0.9484	94.84%
CYP1A2 inhibition	-	0.6054	60.54%
CYP2C8 inhibition	-	0.7233	72.33%
CYP inhibitory promiscuity	-	0.7789	77.89%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9443	94.43%
Carcinogenicity (trinary)	Danger	0.4529	45.29%
Eye corrosion	-	0.9727	97.27%
Eye irritation	-	0.9194	91.94%
Skin irritation	-	0.5260	52.60%
Skin corrosion	-	0.8910	89.10%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6229	62.29%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.6022	60.22%
skin sensitisation	-	0.7227	72.27%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6432	64.32%
Acute Oral Toxicity (c)	III	0.4343	43.43%
Estrogen receptor binding	+	0.5786	57.86%
Androgen receptor binding	+	0.5851	58.51%
Thyroid receptor binding	-	0.6674	66.74%
Glucocorticoid receptor binding	+	0.6388	63.88%
Aromatase binding	-	0.7575	75.75%
PPAR gamma	+	0.5594	55.94%
Honey bee toxicity	-	0.8912	89.12%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9866	98.66%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.10%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.05%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.80%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.00%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.32%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.78%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.97%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.08%	90.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	84.94%	83.57%
CHEMBL221	P23219	Cyclooxygenase-1	84.57%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 120785
• LOTUS: LTS0218152
• wikiData: Q105284816