7,11,11-Trimethylbicyclo[8.1.0]undeca-2,6-diene

Details

• Internal ID: 8c7cd2e7-af17-4262-aa71-bc99b2daefc7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids
• IUPAC Name: 7,11,11-trimethylbicyclo[8.1.0]undeca-2,6-diene
• InChI: InChI=1S/C14H22/c1-11-7-5-4-6-8-12-13(10-9-11)14(12,2)3/h6-8,12-13H,4-5,9-10H2,1-3H3
• InChI Key: QFDACAZZBIDYCU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₂
• Molecular Weight: 190.32 g/mol
• Exact Mass: 190.172150702 g/mol
• Topological Polar Surface Area (TPSA): 0.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 4.34
• H-Bond Acceptor: 0
• H-Bond Donor: 0
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9909	99.09%
Caco-2	+	0.9335	93.35%
Blood Brain Barrier	+	0.9750	97.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6555	65.55%
OATP2B1 inhibitior	-	0.8546	85.46%
OATP1B1 inhibitior	+	0.9545	95.45%
OATP1B3 inhibitior	+	0.9624	96.24%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	-	0.7272	72.72%
P-glycoprotein inhibitior	-	0.9533	95.33%
P-glycoprotein substrate	-	0.9462	94.62%
CYP3A4 substrate	+	0.5160	51.60%
CYP2C9 substrate	-	0.7947	79.47%
CYP2D6 substrate	-	0.7615	76.15%
CYP3A4 inhibition	-	0.8991	89.91%
CYP2C9 inhibition	-	0.6993	69.93%
CYP2C19 inhibition	-	0.6402	64.02%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.6910	69.10%
CYP2C8 inhibition	-	0.7713	77.13%
CYP inhibitory promiscuity	-	0.7842	78.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Warning	0.4661	46.61%
Eye corrosion	-	0.8501	85.01%
Eye irritation	-	0.7240	72.40%
Skin irritation	+	0.6803	68.03%
Skin corrosion	-	0.9651	96.51%
Ames mutagenesis	-	0.8182	81.82%
Human Ether-a-go-go-Related Gene inhibition	-	0.3851	38.51%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	+	0.8733	87.33%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	+	0.6196	61.96%
Acute Oral Toxicity (c)	III	0.7166	71.66%
Estrogen receptor binding	-	0.9481	94.81%
Androgen receptor binding	-	0.7666	76.66%
Thyroid receptor binding	-	0.7309	73.09%
Glucocorticoid receptor binding	-	0.6609	66.09%
Aromatase binding	-	0.8961	89.61%
PPAR gamma	-	0.8376	83.76%
Honey bee toxicity	-	0.9043	90.43%
Biodegradation	+	0.6000	60.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.9941	99.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.93%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.32%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.22%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.51%	100.00%
CHEMBL230	P35354	Cyclooxygenase-2	85.72%	89.63%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.86%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.96%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.88%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	81.31%	90.17%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	80.88%	86.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.72%	95.89%
CHEMBL1871	P10275	Androgen Receptor	80.61%	96.43%

Plants that contains it

• Pseudognaphalium oligandrum

Cross-Links

• PubChem: 86060105
• LOTUS: LTS0204492
• wikiData: Q105219490