(4,10,11-Trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl)methyl acetate

Details

• Internal ID: 708c06b2-d3cc-4d15-9b0d-2879dc87757e
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (4,10,11-trimethyl-3-oxo-11-tricyclo[5.3.1.01,5]undec-4-enyl)methyl acetate
• InChI: InChI=1S/C17H24O3/c1-10-5-6-13-7-14-11(2)15(19)8-17(10,14)16(13,4)9-20-12(3)18/h10,13H,5-9H2,1-4H3
• InChI Key: HOZGRWKWFBNNJN-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: 2.70
• Atomic LogP (AlogP): 3.28
• H-Bond Acceptor: 3
• 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	+	0.9968	99.68%
Caco-2	+	0.8266	82.66%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8244	82.44%
OATP2B1 inhibitior	-	0.8534	85.34%
OATP1B1 inhibitior	+	0.8714	87.14%
OATP1B3 inhibitior	+	0.9411	94.11%
MATE1 inhibitior	+	0.6800	68.00%
OCT2 inhibitior	-	0.5750	57.50%
BSEP inhibitior	-	0.8290	82.90%
P-glycoprotein inhibitior	-	0.7750	77.50%
P-glycoprotein substrate	-	0.7158	71.58%
CYP3A4 substrate	+	0.6247	62.47%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8966	89.66%
CYP3A4 inhibition	-	0.9083	90.83%
CYP2C9 inhibition	-	0.8276	82.76%
CYP2C19 inhibition	-	0.7731	77.31%
CYP2D6 inhibition	-	0.9344	93.44%
CYP1A2 inhibition	-	0.8671	86.71%
CYP2C8 inhibition	-	0.8471	84.71%
CYP inhibitory promiscuity	-	0.8222	82.22%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9300	93.00%
Carcinogenicity (trinary)	Non-required	0.5087	50.87%
Eye corrosion	-	0.9874	98.74%
Eye irritation	-	0.6594	65.94%
Skin irritation	-	0.5385	53.85%
Skin corrosion	-	0.9728	97.28%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5273	52.73%
Micronuclear	-	0.7400	74.00%
Hepatotoxicity	-	0.5416	54.16%
skin sensitisation	-	0.7230	72.30%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.6457	64.57%
Acute Oral Toxicity (c)	III	0.7829	78.29%
Estrogen receptor binding	-	0.5524	55.24%
Androgen receptor binding	-	0.5000	50.00%
Thyroid receptor binding	-	0.5462	54.62%
Glucocorticoid receptor binding	-	0.7180	71.80%
Aromatase binding	-	0.5619	56.19%
PPAR gamma	+	0.5280	52.80%
Honey bee toxicity	-	0.8838	88.38%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.6050	60.50%
Fish aquatic toxicity	+	0.9961	99.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.56%	91.11%
CHEMBL2581	P07339	Cathepsin D	90.25%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.21%	97.09%
CHEMBL1902	P62942	FK506-binding protein 1A	84.77%	97.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.18%	97.25%
CHEMBL340	P08684	Cytochrome P450 3A4	82.35%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.89%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.88%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.32%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.30%	95.56%

Plants that contains it

• Jungia stuebelii

Cross-Links

• PubChem: 14081868
• LOTUS: LTS0209410
• wikiData: Q105031595