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

Details

• Internal ID: fb23fab7-bec6-4e55-829a-e28cdebe7669
• 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 acetate
• SMILES (Canonical): CC1CCC2(C13CCCC3(C=C2C)C)COC(=O)C
• SMILES (Isomeric): CC1CCC2(C13CCCC3(C=C2C)C)COC(=O)C
• InChI: InChI=1S/C17H26O2/c1-12-6-9-16(11-19-14(3)18)13(2)10-15(4)7-5-8-17(12,15)16/h10,12H,5-9,11H2,1-4H3
• InChI Key: AOZWTIBLVKGJGN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₂₆O₂
• Molecular Weight: 262.40 g/mol
• Exact Mass: 262.193280068 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 4.10
• H-Bond Acceptor: 2
• 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	+	0.9969	99.69%
Caco-2	+	0.9156	91.56%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.4392	43.92%
OATP2B1 inhibitior	-	0.8502	85.02%
OATP1B1 inhibitior	+	0.9090	90.90%
OATP1B3 inhibitior	+	0.8124	81.24%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	-	0.5446	54.46%
P-glycoprotein inhibitior	-	0.8984	89.84%
P-glycoprotein substrate	-	0.8279	82.79%
CYP3A4 substrate	+	0.6107	61.07%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.8878	88.78%
CYP2C9 inhibition	-	0.8158	81.58%
CYP2C19 inhibition	-	0.6824	68.24%
CYP2D6 inhibition	-	0.9165	91.65%
CYP1A2 inhibition	-	0.7110	71.10%
CYP2C8 inhibition	-	0.7543	75.43%
CYP inhibitory promiscuity	-	0.6672	66.72%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.4801	48.01%
Eye corrosion	-	0.9233	92.33%
Eye irritation	-	0.5777	57.77%
Skin irritation	+	0.5084	50.84%
Skin corrosion	-	0.9883	98.83%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5559	55.59%
Micronuclear	-	0.9100	91.00%
Hepatotoxicity	-	0.6050	60.50%
skin sensitisation	+	0.5326	53.26%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.6222	62.22%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.7899	78.99%
Acute Oral Toxicity (c)	III	0.7449	74.49%
Estrogen receptor binding	-	0.5715	57.15%
Androgen receptor binding	+	0.6467	64.67%
Thyroid receptor binding	-	0.6201	62.01%
Glucocorticoid receptor binding	-	0.6009	60.09%
Aromatase binding	-	0.5177	51.77%
PPAR gamma	-	0.5484	54.84%
Honey bee toxicity	-	0.9292	92.92%
Biodegradation	-	0.5000	50.00%
Crustacea aquatic toxicity	-	0.5605	56.05%
Fish aquatic toxicity	+	0.9959	99.59%

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	97.68%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.60%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.37%	97.25%
CHEMBL2581	P07339	Cathepsin D	87.95%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.82%	97.09%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.74%	94.80%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.63%	82.69%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.22%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.16%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.55%	100.00%
CHEMBL5028	O14672	ADAM10	80.00%	97.50%

Plants that contains it

• Filago congesta

Cross-Links

• PubChem: 163018454
• LOTUS: LTS0140703
• wikiData: Q104916115