PlantaeDB Logo
Login Sign-up

(11-Ethyl-8-hydroxy-6-methoxy-13-methyl-16-methylperoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 8b0b5ed0-d2e8-4a2c-973a-1997582b016d
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (11-ethyl-8-hydroxy-6-methoxy-13-methyl-16-methylperoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OOC)C
SMILES (Isomeric) CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)O)OOC)C
InChI InChI=1S/C25H39NO6/c1-6-26-12-23(3)8-7-19(32-30-5)25-15-9-14-17(29-4)11-24(28,16(22(25)26)10-18(23)25)20(15)21(14)31-13(2)27/h14-22,28H,6-12H2,1-5H3
InChI Key NGLWWQHNGGKCEU-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C25H39NO6
Molecular Weight 449.60 g/mol
Exact Mass 449.27773796 g/mol
Topological Polar Surface Area (TPSA) 77.50 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.41
H-Bond Acceptor 7
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (11-Ethyl-8-hydroxy-6-methoxy-13-methyl-16-methylperoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl) acetate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8646 86.46%
Caco-2 - 0.5359 53.59%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.5592 55.92%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9072 90.72%
OATP1B3 inhibitior + 0.9353 93.53%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7500 75.00%
BSEP inhibitior - 0.4684 46.84%
P-glycoprotein inhibitior - 0.6782 67.82%
P-glycoprotein substrate + 0.6211 62.11%
CYP3A4 substrate + 0.7092 70.92%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7550 75.50%
CYP3A4 inhibition - 0.8696 86.96%
CYP2C9 inhibition - 0.8893 88.93%
CYP2C19 inhibition - 0.9129 91.29%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition - 0.9006 90.06%
CYP2C8 inhibition + 0.5489 54.89%
CYP inhibitory promiscuity - 0.9738 97.38%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6058 60.58%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.9071 90.71%
Skin irritation - 0.7705 77.05%
Skin corrosion - 0.9320 93.20%
Ames mutagenesis - 0.6470 64.70%
Human Ether-a-go-go-Related Gene inhibition - 0.4865 48.65%
Micronuclear - 0.5300 53.00%
Hepatotoxicity - 0.6296 62.96%
skin sensitisation - 0.8680 86.80%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.8222 82.22%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7499 74.99%
Acute Oral Toxicity (c) III 0.5588 55.88%
Estrogen receptor binding + 0.7981 79.81%
Androgen receptor binding + 0.6909 69.09%
Thyroid receptor binding + 0.6425 64.25%
Glucocorticoid receptor binding + 0.6129 61.29%
Aromatase binding + 0.6760 67.60%
PPAR gamma + 0.6637 66.37%
Honey bee toxicity - 0.6794 67.94%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6245 62.45%
Fish aquatic toxicity + 0.6748 67.48%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.14% 97.25%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.68% 94.45%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.26% 85.14%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.74% 96.38%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.72% 92.94%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.25% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 89.93% 91.19%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 89.73% 91.03%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.44% 95.58%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.87% 97.09%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.42% 94.33%
CHEMBL2581 P07339 Cathepsin D 86.98% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 86.48% 90.17%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 86.41% 95.36%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.24% 82.69%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 86.21% 93.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 86.18% 98.99%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.18% 95.50%
CHEMBL3922 P50579 Methionine aminopeptidase 2 85.08% 97.28%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.98% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.00% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.90% 95.89%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.66% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.55% 97.14%
CHEMBL5255 O00206 Toll-like receptor 4 81.89% 92.50%
CHEMBL236 P41143 Delta opioid receptor 81.81% 99.35%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.59% 92.62%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.49% 91.07%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.32% 95.89%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 81.09% 94.78%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 163049155
LOTUS LTS0079115
wikiData Q105179009