(3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl) acetate

Details

• Internal ID: 59baa61a-14cb-49fd-9d0e-faf268a20328
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: (3-acetyloxy-6,10-dimethyl-2-oxo-5,9,12,12a-tetrahydro-4H-cycloundeca[b]furan-4-yl) acetate
• InChI: InChI=1S/C19H22O6/c1-11-6-5-7-12(2)10-16(23-13(3)20)17-15(9-8-11)25-19(22)18(17)24-14(4)21/h5,8,15-16H,6,9-10H2,1-4H3
• InChI Key: SYBMRWBVSDYBKX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₂O₆
• Molecular Weight: 346.40 g/mol
• Exact Mass: 346.14163842 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): 2.89
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9935	99.35%
Caco-2	+	0.7058	70.58%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6267	62.67%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9099	90.99%
OATP1B3 inhibitior	+	0.9058	90.58%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9039	90.39%
P-glycoprotein inhibitior	+	0.6068	60.68%
P-glycoprotein substrate	-	0.6950	69.50%
CYP3A4 substrate	+	0.5793	57.93%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8906	89.06%
CYP3A4 inhibition	-	0.7580	75.80%
CYP2C9 inhibition	-	0.8773	87.73%
CYP2C19 inhibition	-	0.7983	79.83%
CYP2D6 inhibition	-	0.9559	95.59%
CYP1A2 inhibition	+	0.5053	50.53%
CYP2C8 inhibition	-	0.7494	74.94%
CYP inhibitory promiscuity	-	0.8892	88.92%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.5522	55.22%
Eye corrosion	-	0.9512	95.12%
Eye irritation	-	0.8504	85.04%
Skin irritation	-	0.5998	59.98%
Skin corrosion	-	0.9524	95.24%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6428	64.28%
Micronuclear	-	0.5900	59.00%
Hepatotoxicity	+	0.6401	64.01%
skin sensitisation	-	0.7857	78.57%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6111	61.11%
Mitochondrial toxicity	+	0.8375	83.75%
Nephrotoxicity	+	0.7151	71.51%
Acute Oral Toxicity (c)	III	0.3874	38.74%
Estrogen receptor binding	-	0.6317	63.17%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.6228	62.28%
Glucocorticoid receptor binding	+	0.6508	65.08%
Aromatase binding	-	0.7710	77.10%
PPAR gamma	+	0.5677	56.77%
Honey bee toxicity	-	0.7133	71.33%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5666	56.66%
Fish aquatic toxicity	+	0.9913	99.13%

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	96.00%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.71%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.63%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.88%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	90.55%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.88%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.18%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.45%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.25%	86.33%

Plants that contains it

• Lepidaploa cotoneaster

Cross-Links

• PubChem: 163050266
• LOTUS: LTS0180375
• wikiData: Q105263462