alpha-Eudesmol acetate

Details

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Internal ID 8a6761bc-d7d3-4340-bd79-b9e9e984235f
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids
IUPAC Name 2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
SMILES (Canonical) CC1=CCCC2(C1CC(CC2)C(C)(C)OC(=O)C)C
SMILES (Isomeric) CC1=CCC[C@]2(C1C[C@@H](CC2)C(C)(C)OC(=O)C)C
InChI InChI=1S/C17H28O2/c1-12-7-6-9-17(5)10-8-14(11-15(12)17)16(3,4)19-13(2)18/h7,14-15H,6,8-11H2,1-5H3/t14-,15?,17-/m1/s1
InChI Key DGEOCHVUGVJYQB-XZDBBAETSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H28O2
Molecular Weight 264.40 g/mol
Exact Mass 264.208930132 g/mol
Topological Polar Surface Area (TPSA) 26.30 Ų
XlogP 4.10
Atomic LogP (AlogP) 4.49
H-Bond Acceptor 2
H-Bond Donor 0
Rotatable Bonds 2

Synonyms

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DGEOCHVUGVJYQB-XZDBBAETSA-N

2D Structure

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2D Structure of alpha-Eudesmol acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 1.0000 100.00%
Caco-2 + 0.7939 79.39%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.4638 46.38%
OATP2B1 inhibitior - 0.8537 85.37%
OATP1B1 inhibitior + 0.9395 93.95%
OATP1B3 inhibitior + 0.8694 86.94%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.4909 49.09%
P-glycoprotein inhibitior - 0.7771 77.71%
P-glycoprotein substrate - 0.8276 82.76%
CYP3A4 substrate + 0.6293 62.93%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8603 86.03%
CYP3A4 inhibition - 0.8609 86.09%
CYP2C9 inhibition - 0.5619 56.19%
CYP2C19 inhibition + 0.8238 82.38%
CYP2D6 inhibition - 0.9066 90.66%
CYP1A2 inhibition - 0.8474 84.74%
CYP2C8 inhibition - 0.5738 57.38%
CYP inhibitory promiscuity - 0.6355 63.55%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.5053 50.53%
Eye corrosion - 0.9715 97.15%
Eye irritation - 0.7798 77.98%
Skin irritation - 0.6461 64.61%
Skin corrosion - 0.9935 99.35%
Ames mutagenesis - 0.7900 79.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6467 64.67%
Micronuclear - 0.8400 84.00%
Hepatotoxicity - 0.5298 52.98%
skin sensitisation + 0.7791 77.91%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.5556 55.56%
Mitochondrial toxicity - 0.6375 63.75%
Nephrotoxicity - 0.5732 57.32%
Acute Oral Toxicity (c) III 0.8617 86.17%
Estrogen receptor binding - 0.5928 59.28%
Androgen receptor binding - 0.6913 69.13%
Thyroid receptor binding + 0.5405 54.05%
Glucocorticoid receptor binding + 0.5714 57.14%
Aromatase binding - 0.5983 59.83%
PPAR gamma - 0.6775 67.75%
Honey bee toxicity - 0.7827 78.27%
Biodegradation - 0.5500 55.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9973 99.73%

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 98.38% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.83% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.02% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.89% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.08% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.42% 89.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.21% 93.04%
CHEMBL2581 P07339 Cathepsin D 86.67% 98.95%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.50% 92.94%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.14% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL1871 P10275 Androgen Receptor 83.42% 96.43%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.95% 94.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.72% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.41% 96.95%
CHEMBL2996 Q05655 Protein kinase C delta 81.05% 97.79%

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.
Teucrium leucocladum

Cross-Links

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PubChem 6427486
LOTUS LTS0098665
wikiData Q104978639