(6,6,8-Trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl)methyl acetate

Details

• Internal ID: 038f651b-8a96-4972-83c7-e625abe10822
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Triquinane sesquiterpenoids > Angular triquinanes
• IUPAC Name: (6,6,8-trimethyl-2-tricyclo[3.3.3.01,5]undec-7-enyl)methyl acetate
• SMILES (Canonical): CC1=CC(C23C1(CCC2)C(CC3)COC(=O)C)(C)C
• SMILES (Isomeric): CC1=CC(C23C1(CCC2)C(CC3)COC(=O)C)(C)C
• InChI: InChI=1S/C17H26O2/c1-12-10-15(3,4)16-7-5-8-17(12,16)14(6-9-16)11-19-13(2)18/h10,14H,5-9,11H2,1-4H3
• InChI Key: MBPGMPUGXJNLPD-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	+	0.9967	99.67%
Caco-2	+	0.8064	80.64%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4944	49.44%
OATP2B1 inhibitior	-	0.8500	85.00%
OATP1B1 inhibitior	+	0.8778	87.78%
OATP1B3 inhibitior	+	0.8318	83.18%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.6145	61.45%
P-glycoprotein inhibitior	-	0.8836	88.36%
P-glycoprotein substrate	-	0.9042	90.42%
CYP3A4 substrate	+	0.5909	59.09%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8527	85.27%
CYP3A4 inhibition	-	0.9496	94.96%
CYP2C9 inhibition	-	0.7664	76.64%
CYP2C19 inhibition	-	0.6190	61.90%
CYP2D6 inhibition	-	0.9011	90.11%
CYP1A2 inhibition	-	0.7543	75.43%
CYP2C8 inhibition	-	0.7122	71.22%
CYP inhibitory promiscuity	-	0.6894	68.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5301	53.01%
Eye corrosion	-	0.8310	83.10%
Eye irritation	-	0.6675	66.75%
Skin irritation	-	0.5226	52.26%
Skin corrosion	-	0.9874	98.74%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4057	40.57%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.5013	50.13%
skin sensitisation	+	0.6807	68.07%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	+	0.4614	46.14%
Acute Oral Toxicity (c)	III	0.7957	79.57%
Estrogen receptor binding	-	0.5330	53.30%
Androgen receptor binding	+	0.5920	59.20%
Thyroid receptor binding	+	0.5724	57.24%
Glucocorticoid receptor binding	-	0.5922	59.22%
Aromatase binding	-	0.6252	62.52%
PPAR gamma	-	0.5187	51.87%
Honey bee toxicity	-	0.9419	94.19%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6105	61.05%
Fish aquatic toxicity	+	0.9890	98.90%

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	97.56%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.69%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.06%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.67%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.10%	97.09%
CHEMBL2581	P07339	Cathepsin D	86.79%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	84.26%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.05%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.44%	94.75%
CHEMBL5028	O14672	ADAM10	81.28%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.66%	95.50%
CHEMBL340	P08684	Cytochrome P450 3A4	80.59%	91.19%

Plants that contains it

• Filago congesta

Cross-Links

• PubChem: 163050098
• LOTUS: LTS0260929
• wikiData: Q105160887