(2,6,8-Trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl)methyl acetate

Details

• Internal ID: f6e23edc-9d6e-4a65-8bad-7a38e1c9dcb6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
• IUPAC Name: (2,6,8-trimethyl-6-tricyclo[5.3.1.01,5]undec-8-enyl)methyl acetate
• SMILES (Canonical): CC1CCC2C13CC=C(C(C3)C2(C)COC(=O)C)C
• SMILES (Isomeric): CC1CCC2C13CC=C(C(C3)C2(C)COC(=O)C)C
• InChI: InChI=1S/C17H26O2/c1-11-7-8-17-9-14(11)16(4,10-19-13(3)18)15(17)6-5-12(17)2/h7,12,14-15H,5-6,8-10H2,1-4H3
• InChI Key: KXXPDJVJYDZZOJ-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: 4.00
• Atomic LogP (AlogP): 3.96
• 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	+	0.9974	99.74%
Caco-2	+	0.8364	83.64%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Lysosomes	0.3957	39.57%
OATP2B1 inhibitior	-	0.8516	85.16%
OATP1B1 inhibitior	+	0.9155	91.55%
OATP1B3 inhibitior	+	0.8431	84.31%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.7627	76.27%
P-glycoprotein inhibitior	-	0.8547	85.47%
P-glycoprotein substrate	-	0.8262	82.62%
CYP3A4 substrate	+	0.5791	57.91%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9047	90.47%
CYP2C9 inhibition	-	0.7191	71.91%
CYP2C19 inhibition	-	0.6217	62.17%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.7333	73.33%
CYP2C8 inhibition	-	0.7863	78.63%
CYP inhibitory promiscuity	-	0.6545	65.45%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8300	83.00%
Carcinogenicity (trinary)	Non-required	0.5045	50.45%
Eye corrosion	-	0.9374	93.74%
Eye irritation	-	0.7719	77.19%
Skin irritation	-	0.5956	59.56%
Skin corrosion	-	0.9898	98.98%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4201	42.01%
Micronuclear	-	0.9200	92.00%
Hepatotoxicity	-	0.5199	51.99%
skin sensitisation	+	0.5678	56.78%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	-	0.6111	61.11%
Mitochondrial toxicity	-	0.5875	58.75%
Nephrotoxicity	-	0.6355	63.55%
Acute Oral Toxicity (c)	III	0.8205	82.05%
Estrogen receptor binding	-	0.5479	54.79%
Androgen receptor binding	-	0.6622	66.22%
Thyroid receptor binding	-	0.5975	59.75%
Glucocorticoid receptor binding	-	0.5538	55.38%
Aromatase binding	-	0.7526	75.26%
PPAR gamma	-	0.5665	56.65%
Honey bee toxicity	-	0.8978	89.78%
Biodegradation	-	0.5250	52.50%
Crustacea aquatic toxicity	-	0.5305	53.05%
Fish aquatic toxicity	+	0.9965	99.65%

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	96.32%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.19%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.43%	91.11%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.30%	97.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.00%	96.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.95%	94.45%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.44%	97.21%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.39%	93.04%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.67%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.40%	95.89%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.80%	91.65%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.59%	95.56%

Plants that contains it

• Juniperus recurva

Cross-Links

• PubChem: 73716773
• LOTUS: LTS0032270
• wikiData: Q105147580