(2,6,8-Trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl)methyl 3-methylbutanoate

Details

• Internal ID: f12a9aab-c633-469f-9f0e-3ed1bcd2cd27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (2,6,8-trimethyl-5-tricyclo[6.3.0.01,5]undec-6-enyl)methyl 3-methylbutanoate
• InChI: InChI=1S/C20H32O2/c1-14(2)11-17(21)22-13-19-10-7-15(3)20(19)9-6-8-18(20,5)12-16(19)4/h12,14-15H,6-11,13H2,1-5H3
• InChI Key: YVXQZEXPEQPMCZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₂O₂
• Molecular Weight: 304.50 g/mol
• Exact Mass: 304.240230259 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 5.13
• H-Bond Acceptor: 2
• 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	+	0.9965	99.65%
Caco-2	+	0.9019	90.19%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.5517	55.17%
OATP2B1 inhibitior	-	0.8583	85.83%
OATP1B1 inhibitior	+	0.8904	89.04%
OATP1B3 inhibitior	-	0.2604	26.04%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.5360	53.60%
P-glycoprotein inhibitior	-	0.7342	73.42%
P-glycoprotein substrate	-	0.7457	74.57%
CYP3A4 substrate	+	0.6251	62.51%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.9032	90.32%
CYP2C9 inhibition	-	0.8551	85.51%
CYP2C19 inhibition	-	0.7057	70.57%
CYP2D6 inhibition	-	0.9353	93.53%
CYP1A2 inhibition	-	0.7943	79.43%
CYP2C8 inhibition	-	0.7570	75.70%
CYP inhibitory promiscuity	-	0.7370	73.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7400	74.00%
Carcinogenicity (trinary)	Warning	0.4899	48.99%
Eye corrosion	-	0.9239	92.39%
Eye irritation	-	0.8395	83.95%
Skin irritation	-	0.5341	53.41%
Skin corrosion	-	0.9848	98.48%
Ames mutagenesis	-	0.7300	73.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.5425	54.25%
skin sensitisation	+	0.6233	62.33%
Respiratory toxicity	-	0.5222	52.22%
Reproductive toxicity	-	0.5941	59.41%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	-	0.8824	88.24%
Acute Oral Toxicity (c)	III	0.7067	70.67%
Estrogen receptor binding	+	0.6647	66.47%
Androgen receptor binding	+	0.6516	65.16%
Thyroid receptor binding	+	0.5358	53.58%
Glucocorticoid receptor binding	+	0.6177	61.77%
Aromatase binding	+	0.5598	55.98%
PPAR gamma	+	0.6376	63.76%
Honey bee toxicity	-	0.9219	92.19%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5905	59.05%
Fish aquatic toxicity	+	0.9935	99.35%

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	97.85%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL2581	P07339	Cathepsin D	89.96%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.69%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.58%	82.69%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.65%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.02%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.08%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.99%	95.56%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	84.50%	92.95%
CHEMBL221	P23219	Cyclooxygenase-1	81.23%	90.17%
CHEMBL5028	O14672	ADAM10	81.00%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.81%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	80.33%	92.50%

Plants that contains it

• Callilepis salicifolia

Cross-Links

• PubChem: 163020550
• LOTUS: LTS0173751
• wikiData: Q105366264