(8,8-Dimethyl-5-methylidenecycloundeca-1,6-dien-1-yl)methyl acetate

Details

• Internal ID: 94288372-b4de-4691-86be-2c7e925fab2d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids
• IUPAC Name: (8,8-dimethyl-5-methylidenecycloundeca-1,6-dien-1-yl)methyl acetate
• SMILES (Canonical): CC(=O)OCC1=CCCC(=C)C=CC(CCC1)(C)C
• SMILES (Isomeric): CC(=O)OCC1=CCCC(=C)C=CC(CCC1)(C)C
• InChI: InChI=1S/C17H26O2/c1-14-7-5-8-16(13-19-15(2)18)9-6-11-17(3,4)12-10-14/h8,10,12H,1,5-7,9,11,13H2,2-4H3
• InChI Key: HWITYWPWCVYIDA-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: 4.40
• Atomic LogP (AlogP): 4.58
• 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	+	0.9953	99.53%
Caco-2	+	0.9334	93.34%
Blood Brain Barrier	+	0.9250	92.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5607	56.07%
OATP2B1 inhibitior	-	0.8551	85.51%
OATP1B1 inhibitior	+	0.8979	89.79%
OATP1B3 inhibitior	-	0.2143	21.43%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6500	65.00%
BSEP inhibitior	-	0.7605	76.05%
P-glycoprotein inhibitior	-	0.7931	79.31%
P-glycoprotein substrate	-	0.9183	91.83%
CYP3A4 substrate	+	0.5799	57.99%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8852	88.52%
CYP3A4 inhibition	-	0.8582	85.82%
CYP2C9 inhibition	-	0.7249	72.49%
CYP2C19 inhibition	-	0.6438	64.38%
CYP2D6 inhibition	-	0.9103	91.03%
CYP1A2 inhibition	-	0.7129	71.29%
CYP2C8 inhibition	-	0.7022	70.22%
CYP inhibitory promiscuity	-	0.7319	73.19%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6928	69.28%
Carcinogenicity (trinary)	Warning	0.4925	49.25%
Eye corrosion	-	0.7284	72.84%
Eye irritation	+	0.6337	63.37%
Skin irritation	+	0.6218	62.18%
Skin corrosion	-	0.9905	99.05%
Ames mutagenesis	-	0.7070	70.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7509	75.09%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	+	0.6149	61.49%
skin sensitisation	+	0.6729	67.29%
Respiratory toxicity	-	0.5333	53.33%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.7750	77.50%
Nephrotoxicity	+	0.5995	59.95%
Acute Oral Toxicity (c)	III	0.6918	69.18%
Estrogen receptor binding	-	0.6662	66.62%
Androgen receptor binding	-	0.7713	77.13%
Thyroid receptor binding	-	0.5281	52.81%
Glucocorticoid receptor binding	-	0.6218	62.18%
Aromatase binding	-	0.6643	66.43%
PPAR gamma	-	0.6595	65.95%
Honey bee toxicity	-	0.8672	86.72%
Biodegradation	-	0.6000	60.00%
Crustacea aquatic toxicity	-	0.7055	70.55%
Fish aquatic toxicity	+	0.9973	99.73%

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	97.42%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.82%	91.11%
CHEMBL4208	P20618	Proteasome component C5	89.72%	90.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.70%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.51%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.24%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.20%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.36%	86.33%

Plants that contains it

• Acritopappus prunifolius

Cross-Links

• PubChem: 162843561
• LOTUS: LTS0194194
• wikiData: Q105034669