(8-Methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl)methyl benzoate

Details

• Internal ID: 6888d088-70a1-4307-b9be-abf3e3f755c3
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters
• IUPAC Name: (8-methoxy-3-methyl-5-oxo-2,9-dioxatricyclo[4.3.1.03,8]decan-10-yl)methyl benzoate
• SMILES (Canonical): CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)OC
• SMILES (Isomeric): CC12CC(=O)C3CC1(OC(C3COC(=O)C4=CC=CC=C4)O2)OC
• InChI: InChI=1S/C18H20O6/c1-17-9-14(19)12-8-18(17,21-2)24-16(23-17)13(12)10-22-15(20)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3
• InChI Key: SHOUCAYJMPKJEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₆
• Molecular Weight: 332.30 g/mol
• Exact Mass: 332.12598835 g/mol
• Topological Polar Surface Area (TPSA): 71.10 Ų
• XlogP: 1.40
• Atomic LogP (AlogP): 1.93
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 4

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9736	97.36%
Caco-2	+	0.7036	70.36%
Blood Brain Barrier	+	0.8500	85.00%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.7119	71.19%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8659	86.59%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.6475	64.75%
P-glycoprotein inhibitior	-	0.7185	71.85%
P-glycoprotein substrate	-	0.7620	76.20%
CYP3A4 substrate	+	0.6014	60.14%
CYP2C9 substrate	-	0.5996	59.96%
CYP2D6 substrate	-	0.8656	86.56%
CYP3A4 inhibition	-	0.6812	68.12%
CYP2C9 inhibition	-	0.8805	88.05%
CYP2C19 inhibition	-	0.7755	77.55%
CYP2D6 inhibition	-	0.9333	93.33%
CYP1A2 inhibition	-	0.8693	86.93%
CYP2C8 inhibition	+	0.6669	66.69%
CYP inhibitory promiscuity	-	0.7880	78.80%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6161	61.61%
Eye corrosion	-	0.9862	98.62%
Eye irritation	-	0.7687	76.87%
Skin irritation	-	0.8026	80.26%
Skin corrosion	-	0.9442	94.42%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6661	66.61%
Micronuclear	-	0.6500	65.00%
Hepatotoxicity	-	0.5473	54.73%
skin sensitisation	-	0.8405	84.05%
Respiratory toxicity	+	0.5556	55.56%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5807	58.07%
Acute Oral Toxicity (c)	III	0.3743	37.43%
Estrogen receptor binding	+	0.8342	83.42%
Androgen receptor binding	+	0.6487	64.87%
Thyroid receptor binding	+	0.5170	51.70%
Glucocorticoid receptor binding	+	0.5490	54.90%
Aromatase binding	-	0.5354	53.54%
PPAR gamma	-	0.5382	53.82%
Honey bee toxicity	-	0.8936	89.36%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.9821	98.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.93%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	93.21%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.69%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.20%	97.09%
CHEMBL1951	P21397	Monoamine oxidase A	90.05%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.98%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.52%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.41%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.34%	91.19%
CHEMBL5028	O14672	ADAM10	81.38%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.40%	85.14%

Plants that contains it

• Paeonia suffruticosa

Cross-Links

• PubChem: 163052583
• LOTUS: LTS0213802
• wikiData: Q105253103