PlantaeDB Logo
Login Sign-up

[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

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 419ae0f0-ba48-4c6c-9a03-d2308a9dd7ed
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
SMILES (Canonical) CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6OC(=O)C7=CC=CC=C7)(C(C5O)OC)O)OCC)OC)OC)OC(=O)C)COC
SMILES (Isomeric) CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H]([C@H]31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OCC)OC)OC)OC(=O)C)COC
InChI InChI=1S/C36H51NO11/c1-8-37-17-33(18-42-4)22(47-19(3)38)15-23(43-5)35-21-16-34(41)30(48-32(40)20-13-11-10-12-14-20)24(21)36(46-9-2,29(39)31(34)45-7)25(28(35)37)26(44-6)27(33)35/h10-14,21-31,39,41H,8-9,15-18H2,1-7H3/t21-,22-,23+,24-,25+,26+,27-,28-,29+,30-,31+,33+,34-,35+,36-/m1/s1
InChI Key DXAQZKJLRXMIFW-NNSXUSQFSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C36H51NO11
Molecular Weight 673.80 g/mol
Exact Mass 673.34621144 g/mol
Topological Polar Surface Area (TPSA) 142.00 Ų
XlogP 1.20
Atomic LogP (AlogP) 1.69
H-Bond Acceptor 12
H-Bond Donor 2
Rotatable Bonds 11

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-14-acetyloxy-8-ethoxy-11-ethyl-5,7-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6301 63.01%
Caco-2 - 0.8116 81.16%
Blood Brain Barrier + 0.6000 60.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Lysosomes 0.5882 58.82%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.9026 90.26%
OATP1B3 inhibitior + 0.9498 94.98%
MATE1 inhibitior - 0.9220 92.20%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9609 96.09%
P-glycoprotein inhibitior + 0.7165 71.65%
P-glycoprotein substrate + 0.6934 69.34%
CYP3A4 substrate + 0.7234 72.34%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7414 74.14%
CYP3A4 inhibition - 0.8000 80.00%
CYP2C9 inhibition - 0.9123 91.23%
CYP2C19 inhibition - 0.8878 88.78%
CYP2D6 inhibition - 0.9029 90.29%
CYP1A2 inhibition - 0.8925 89.25%
CYP2C8 inhibition + 0.7565 75.65%
CYP inhibitory promiscuity - 0.9119 91.19%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.5591 55.91%
Eye corrosion - 0.9898 98.98%
Eye irritation - 0.9120 91.20%
Skin irritation - 0.7747 77.47%
Skin corrosion - 0.9407 94.07%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6838 68.38%
Micronuclear + 0.5500 55.00%
Hepatotoxicity + 0.7750 77.50%
skin sensitisation - 0.8711 87.11%
Respiratory toxicity + 0.9556 95.56%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.8665 86.65%
Acute Oral Toxicity (c) I 0.8147 81.47%
Estrogen receptor binding + 0.7785 77.85%
Androgen receptor binding + 0.6800 68.00%
Thyroid receptor binding + 0.5371 53.71%
Glucocorticoid receptor binding - 0.6608 66.08%
Aromatase binding + 0.7016 70.16%
PPAR gamma + 0.7506 75.06%
Honey bee toxicity - 0.7391 73.91%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.5545 55.45%
Fish aquatic toxicity + 0.8549 85.49%

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 99.51% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.92% 85.14%
CHEMBL2581 P07339 Cathepsin D 95.60% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 95.30% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.14% 94.08%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.10% 86.33%
CHEMBL4040 P28482 MAP kinase ERK2 92.17% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.37% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.52% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 85.86% 91.19%
CHEMBL4208 P20618 Proteasome component C5 84.66% 90.00%
CHEMBL5028 O14672 ADAM10 83.82% 97.50%
CHEMBL2535 P11166 Glucose transporter 83.47% 98.75%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.27% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.21% 94.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.95% 92.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.95% 95.50%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.79% 96.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.14% 94.62%

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.
Aconitum polyschistum

Cross-Links

Top
PubChem 124895236
LOTUS LTS0127794
wikiData Q104990889