(4,12,12-Trimethyl-8-oxo-2-bicyclo[9.1.0]dodeca-4,9-dienyl) acetate

Details

• Internal ID: 7db1be66-4bc2-4456-90ae-8e76a5a38753
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: (4,12,12-trimethyl-8-oxo-2-bicyclo[9.1.0]dodeca-4,9-dienyl) acetate
• InChI: InChI=1S/C17H24O3/c1-11-6-5-7-13(19)8-9-14-16(17(14,3)4)15(10-11)20-12(2)18/h6,8-9,14-16H,5,7,10H2,1-4H3
• InChI Key: BESWSXOVDJDSKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₄O₃
• Molecular Weight: 276.40 g/mol
• Exact Mass: 276.17254462 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.45
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 1

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9947	99.47%
Caco-2	+	0.7748	77.48%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7836	78.36%
OATP2B1 inhibitior	-	0.8600	86.00%
OATP1B1 inhibitior	+	0.9225	92.25%
OATP1B3 inhibitior	+	0.9565	95.65%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7102	71.02%
P-glycoprotein inhibitior	-	0.8682	86.82%
P-glycoprotein substrate	-	0.8780	87.80%
CYP3A4 substrate	+	0.6185	61.85%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.9127	91.27%
CYP3A4 inhibition	-	0.7784	77.84%
CYP2C9 inhibition	-	0.7441	74.41%
CYP2C19 inhibition	-	0.5938	59.38%
CYP2D6 inhibition	-	0.9426	94.26%
CYP1A2 inhibition	-	0.7693	76.93%
CYP2C8 inhibition	-	0.7861	78.61%
CYP inhibitory promiscuity	-	0.9388	93.88%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8543	85.43%
Carcinogenicity (trinary)	Non-required	0.5270	52.70%
Eye corrosion	-	0.9514	95.14%
Eye irritation	-	0.9076	90.76%
Skin irritation	-	0.5358	53.58%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4685	46.85%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.5623	56.23%
skin sensitisation	+	0.7242	72.42%
Respiratory toxicity	-	0.5556	55.56%
Reproductive toxicity	-	0.5667	56.67%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.7230	72.30%
Acute Oral Toxicity (c)	III	0.7478	74.78%
Estrogen receptor binding	-	0.7716	77.16%
Androgen receptor binding	-	0.7405	74.05%
Thyroid receptor binding	-	0.6053	60.53%
Glucocorticoid receptor binding	+	0.5619	56.19%
Aromatase binding	-	0.7658	76.58%
PPAR gamma	-	0.6573	65.73%
Honey bee toxicity	-	0.8015	80.15%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.9892	98.92%

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	97.73%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.03%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.77%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.56%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.62%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.08%	91.19%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.24%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.17%	86.33%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.41%	94.08%
CHEMBL4208	P20618	Proteasome component C5	84.67%	90.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.93%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.60%	100.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.05%	92.94%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.18%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.30%	89.00%

Plants that contains it

• Valeriana officinalis

Cross-Links

• PubChem: 73035535
• LOTUS: LTS0065183
• wikiData: Q104933532