2,2,6,8-Tetramethyltricyclo[5.3.1.01,6]undec-8-ene

Details

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Internal ID 60493ef1-8dfe-4e1f-80f3-1b5cd2e07934
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Chamigranes
IUPAC Name 2,2,6,8-tetramethyltricyclo[5.3.1.01,6]undec-8-ene
SMILES (Canonical) CC1=CCC23CC1C2(CCCC3(C)C)C
SMILES (Isomeric) CC1=CCC23CC1C2(CCCC3(C)C)C
InChI InChI=1S/C15H24/c1-11-6-9-15-10-12(11)14(15,4)8-5-7-13(15,2)3/h6,12H,5,7-10H2,1-4H3
InChI Key XRDHEPAYTVHOPC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 4.56
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2,2,6,8-Tetramethyltricyclo[5.3.1.01,6]undec-8-ene

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9934 99.34%
Caco-2 + 0.8701 87.01%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability + 0.6714 67.14%
Subcellular localzation Lysosomes 0.6542 65.42%
OATP2B1 inhibitior - 0.8476 84.76%
OATP1B1 inhibitior + 0.9110 91.10%
OATP1B3 inhibitior + 0.9246 92.46%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.8186 81.86%
P-glycoprotein inhibitior - 0.9637 96.37%
P-glycoprotein substrate - 0.9041 90.41%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.5969 59.69%
CYP2D6 substrate - 0.7431 74.31%
CYP3A4 inhibition - 0.8317 83.17%
CYP2C9 inhibition - 0.6794 67.94%
CYP2C19 inhibition - 0.5547 55.47%
CYP2D6 inhibition - 0.9197 91.97%
CYP1A2 inhibition - 0.8244 82.44%
CYP2C8 inhibition - 0.9214 92.14%
CYP inhibitory promiscuity - 0.6319 63.19%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7600 76.00%
Carcinogenicity (trinary) Non-required 0.4516 45.16%
Eye corrosion - 0.9381 93.81%
Eye irritation + 0.8337 83.37%
Skin irritation - 0.5625 56.25%
Skin corrosion - 0.9430 94.30%
Ames mutagenesis - 0.8100 81.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4125 41.25%
Micronuclear - 0.9700 97.00%
Hepatotoxicity + 0.6231 62.31%
skin sensitisation + 0.8181 81.81%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.8438 84.38%
Acute Oral Toxicity (c) III 0.7760 77.60%
Estrogen receptor binding - 0.8303 83.03%
Androgen receptor binding - 0.4852 48.52%
Thyroid receptor binding - 0.7878 78.78%
Glucocorticoid receptor binding - 0.8744 87.44%
Aromatase binding - 0.7431 74.31%
PPAR gamma - 0.7995 79.95%
Honey bee toxicity - 0.9286 92.86%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.6900 69.00%
Fish aquatic toxicity + 1.0000 100.00%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.09% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.37% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.77% 95.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 85.45% 86.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 84.82% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.82% 97.09%
CHEMBL2581 P07339 Cathepsin D 83.03% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 82.94% 90.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.48% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.02% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.00% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Cupressus macrocarpa

Cross-Links

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PubChem 12721290
LOTUS LTS0040965
wikiData Q105340399