(7-Hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate

Details

• Internal ID: ba30b8d9-8253-44a9-b7c1-b983e37f380e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Dicarboxylic acids and derivatives
• IUPAC Name: (7-hydroxy-4-methyl-2-oxo-3,11-dioxabicyclo[8.1.0]undec-8-en-6-yl) acetate
• SMILES (Canonical): CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C
• SMILES (Isomeric): CC1CC(C(C=CC2C(O2)C(=O)O1)O)OC(=O)C
• InChI: InChI=1S/C12H16O6/c1-6-5-10(17-7(2)13)8(14)3-4-9-11(18-9)12(15)16-6/h3-4,6,8-11,14H,5H2,1-2H3
• InChI Key: GITGKBOJRJGOIP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₆O₆
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.09468823 g/mol
• Topological Polar Surface Area (TPSA): 85.40 Ų
• XlogP: 0.20
• Atomic LogP (AlogP): -0.06
• H-Bond Acceptor: 6
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9479	94.79%
Caco-2	-	0.8790	87.90%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6253	62.53%
OATP2B1 inhibitior	-	0.8563	85.63%
OATP1B1 inhibitior	+	0.8809	88.09%
OATP1B3 inhibitior	+	0.9159	91.59%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9776	97.76%
P-glycoprotein inhibitior	-	0.9564	95.64%
P-glycoprotein substrate	-	0.8954	89.54%
CYP3A4 substrate	+	0.5378	53.78%
CYP2C9 substrate	-	0.8529	85.29%
CYP2D6 substrate	-	0.8584	85.84%
CYP3A4 inhibition	-	0.7859	78.59%
CYP2C9 inhibition	-	0.9156	91.56%
CYP2C19 inhibition	-	0.8904	89.04%
CYP2D6 inhibition	-	0.9462	94.62%
CYP1A2 inhibition	-	0.8852	88.52%
CYP2C8 inhibition	-	0.9629	96.29%
CYP inhibitory promiscuity	-	0.9806	98.06%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8986	89.86%
Carcinogenicity (trinary)	Non-required	0.5014	50.14%
Eye corrosion	-	0.9483	94.83%
Eye irritation	-	0.9483	94.83%
Skin irritation	-	0.6787	67.87%
Skin corrosion	-	0.8968	89.68%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7181	71.81%
Micronuclear	+	0.5100	51.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.7044	70.44%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	-	0.5111	51.11%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.7545	75.45%
Acute Oral Toxicity (c)	III	0.4190	41.90%
Estrogen receptor binding	-	0.6181	61.81%
Androgen receptor binding	-	0.7726	77.26%
Thyroid receptor binding	-	0.8004	80.04%
Glucocorticoid receptor binding	-	0.6064	60.64%
Aromatase binding	-	0.8544	85.44%
PPAR gamma	-	0.7158	71.58%
Honey bee toxicity	-	0.7954	79.54%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.7738	77.38%

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	97.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.95%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.01%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.27%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.50%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.31%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.91%	99.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.67%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.63%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	80.61%	94.73%
CHEMBL4040	P28482	MAP kinase ERK2	80.18%	83.82%
CHEMBL340	P08684	Cytochrome P450 3A4	80.03%	91.19%

Plants that contains it

• Azadirachta indica

Cross-Links

• PubChem: 74073405
• LOTUS: LTS0108390
• wikiData: Q104167205