1,7-di-epi-alpha-Cedrene

Details

Top
Internal ID eadac8a1-2057-450b-a47c-5cdb0ccc5009
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Cedrane and isocedrane sesquiterpenoids
IUPAC Name (1R,2R,5S,7S)-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene
SMILES (Canonical) CC1CCC2C13CC=C(C(C3)C2(C)C)C
SMILES (Isomeric) C[C@@H]1CC[C@@H]2[C@@]13CC=C([C@H](C3)C2(C)C)C
InChI InChI=1S/C15H24/c1-10-7-8-15-9-12(10)14(3,4)13(15)6-5-11(15)2/h7,11-13H,5-6,8-9H2,1-4H3/t11-,12+,13+,15-/m1/s1
InChI Key IRAQOCYXUMOFCW-UKTARXLSSA-N
Popularity 147 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H24
Molecular Weight 204.35 g/mol
Exact Mass 204.187800766 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 4.60
Atomic LogP (AlogP) 4.42
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 0

Synonyms

Top
1,7-di-epi-alpha-Cedrene
1,7-di-epi-.alpha.-Cedrene
IRAQOCYXUMOFCW-UKTARXLSSA-N
(1R,2R,5S,7S)-2,6,6,8-Tetramethyltricyclo[5.3.1.01,5]undec-8-ene

2D Structure

Top
2D Structure of 1,7-di-epi-alpha-Cedrene

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9930 99.30%
Caco-2 + 0.7991 79.91%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Lysosomes 0.7379 73.79%
OATP2B1 inhibitior - 0.8504 85.04%
OATP1B1 inhibitior + 0.9432 94.32%
OATP1B3 inhibitior + 0.9431 94.31%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.9272 92.72%
P-glycoprotein inhibitior - 0.9464 94.64%
P-glycoprotein substrate - 0.8487 84.87%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.6027 60.27%
CYP2D6 substrate - 0.7518 75.18%
CYP3A4 inhibition - 0.8897 88.97%
CYP2C9 inhibition - 0.7774 77.74%
CYP2C19 inhibition - 0.7584 75.84%
CYP2D6 inhibition - 0.9290 92.90%
CYP1A2 inhibition - 0.7976 79.76%
CYP2C8 inhibition - 0.8964 89.64%
CYP inhibitory promiscuity - 0.7228 72.28%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.4684 46.84%
Eye corrosion - 0.9264 92.64%
Eye irritation + 0.6527 65.27%
Skin irritation + 0.6234 62.34%
Skin corrosion - 0.9720 97.20%
Ames mutagenesis - 0.8900 89.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4387 43.87%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation + 0.8571 85.71%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity - 0.6222 62.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.7249 72.49%
Acute Oral Toxicity (c) III 0.7530 75.30%
Estrogen receptor binding - 0.7894 78.94%
Androgen receptor binding - 0.7271 72.71%
Thyroid receptor binding - 0.7761 77.61%
Glucocorticoid receptor binding - 0.8129 81.29%
Aromatase binding - 0.7889 78.89%
PPAR gamma - 0.8201 82.01%
Honey bee toxicity - 0.8519 85.19%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.8200 82.00%
Fish aquatic toxicity + 0.9974 99.74%

Targets

Top

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 90.22% 97.25%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 90.03% 86.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.48% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.42% 91.11%
CHEMBL241 Q14432 Phosphodiesterase 3A 84.40% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.23% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.81% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.54% 93.04%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.98% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.10% 95.56%

Cross-Links

Top
PubChem 10878276
NPASS NPC7494
LOTUS LTS0222481
wikiData Q104249622