PlantaeDB Logo
Login Sign-up

[8-Acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-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 e1c063a4-062c-4f5e-bf26-967a9ee1d63a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [8-acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)OC)COC
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)C5(CC(C6CC4C5C6OC(=O)C)OC)OC(=O)C)OC)OC)COC
InChI InChI=1S/C29H45NO8/c1-8-30-13-27(14-33-4)10-9-20(35-6)29-18-11-17-19(34-5)12-28(38-16(3)32,21(18)23(17)37-15(2)31)22(26(29)30)24(36-7)25(27)29/h17-26H,8-14H2,1-7H3
InChI Key VUECOAKKFBGELZ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C29H45NO8
Molecular Weight 535.70 g/mol
Exact Mass 535.31451739 g/mol
Topological Polar Surface Area (TPSA) 92.80 Ų
XlogP 1.60
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 9
H-Bond Donor 0
Rotatable Bonds 8

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [8-Acetyloxy-11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-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 + 0.8553 85.53%
Caco-2 - 0.6539 65.39%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.6571 65.71%
Subcellular localzation Mitochondria 0.4356 43.56%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8902 89.02%
OATP1B3 inhibitior + 0.9478 94.78%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior + 0.6627 66.27%
P-glycoprotein inhibitior - 0.4387 43.87%
P-glycoprotein substrate + 0.6010 60.10%
CYP3A4 substrate + 0.7206 72.06%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7086 70.86%
CYP3A4 inhibition - 0.8207 82.07%
CYP2C9 inhibition - 0.9058 90.58%
CYP2C19 inhibition - 0.8969 89.69%
CYP2D6 inhibition - 0.8949 89.49%
CYP1A2 inhibition - 0.8673 86.73%
CYP2C8 inhibition + 0.6293 62.93%
CYP inhibitory promiscuity - 0.8987 89.87%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9700 97.00%
Carcinogenicity (trinary) Non-required 0.5688 56.88%
Eye corrosion - 0.9895 98.95%
Eye irritation - 0.8748 87.48%
Skin irritation - 0.7932 79.32%
Skin corrosion - 0.9406 94.06%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6524 65.24%
Micronuclear - 0.5200 52.00%
Hepatotoxicity - 0.5286 52.86%
skin sensitisation - 0.8729 87.29%
Respiratory toxicity + 0.6333 63.33%
Reproductive toxicity + 0.7889 78.89%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5778 57.78%
Acute Oral Toxicity (c) III 0.6350 63.50%
Estrogen receptor binding + 0.8407 84.07%
Androgen receptor binding + 0.7177 71.77%
Thyroid receptor binding + 0.6023 60.23%
Glucocorticoid receptor binding + 0.5731 57.31%
Aromatase binding + 0.7090 70.90%
PPAR gamma + 0.7585 75.85%
Honey bee toxicity - 0.7356 73.56%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5283 52.83%
Fish aquatic toxicity + 0.7583 75.83%

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 99.58% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.04% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.39% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.08% 94.45%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 95.82% 96.38%
CHEMBL221 P23219 Cyclooxygenase-1 91.31% 90.17%
CHEMBL340 P08684 Cytochrome P450 3A4 90.86% 91.19%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 89.71% 95.58%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 88.75% 98.99%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.83% 97.28%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.77% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 86.81% 92.94%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.00% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.72% 93.03%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.58% 91.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.54% 92.62%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 84.88% 95.36%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.21% 100.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.15% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.02% 86.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.64% 97.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.02% 91.03%
CHEMBL5255 O00206 Toll-like receptor 4 82.92% 92.50%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 82.82% 94.78%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 82.81% 95.52%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.68% 94.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 82.37% 97.14%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.43% 95.89%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 80.57% 93.04%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.45% 95.50%
CHEMBL2581 P07339 Cathepsin D 80.20% 98.95%

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 14312982
LOTUS LTS0135086
wikiData Q105297162