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[(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-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

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Internal ID 9bac8db5-87aa-4955-9489-d301fa6058b8
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)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-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)
SMILES (Isomeric)
InChI InChI=1S/C48H75NO11/c1-7-9-10-11-12-13-14-15-16-17-18-19-23-26-35(51)60-48-36-32(28-46(54,43(58-6)41(48)52)42(36)59-44(53)31-24-21-20-22-25-31)47-34(56-4)27-33(50)45(30-55-3)29-49(8-2)40(47)37(48)38(57-5)39(45)47/h20-22,24-25,32-34,36-43,50,52,54H,7-19,23,26-30H2,1-6H3/t32-,33-,34+,36-,37+,38+,39-,40-,41+,42-,43+,45+,46-,47+,48-/m1/s1
InChI Key XJYAAMGGNSBAHN-YADYHMQPSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H75NO11
Molecular Weight 842.10 g/mol
Exact Mass 841.53401221 g/mol
Topological Polar Surface Area (TPSA) 153.00 Ų
XlogP 7.60
Atomic LogP (AlogP) 6.11
H-Bond Acceptor 12
H-Bond Donor 3
Rotatable Bonds 23

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,2R,3R,4R,5R,6S,7S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8-hexadecanoyloxy-5,7,14-trihydroxy-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

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6910 69.10%
Caco-2 - 0.8479 84.79%
Blood Brain Barrier + 0.5500 55.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Lysosomes 0.4674 46.74%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9000 90.00%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.9220 92.20%
OCT2 inhibitior - 0.7599 75.99%
BSEP inhibitior + 0.9699 96.99%
P-glycoprotein inhibitior + 0.7390 73.90%
P-glycoprotein substrate + 0.7699 76.99%
CYP3A4 substrate + 0.7280 72.80%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7414 74.14%
CYP3A4 inhibition - 0.7509 75.09%
CYP2C9 inhibition - 0.8915 89.15%
CYP2C19 inhibition - 0.8906 89.06%
CYP2D6 inhibition - 0.9351 93.51%
CYP1A2 inhibition - 0.9248 92.48%
CYP2C8 inhibition + 0.8098 80.98%
CYP inhibitory promiscuity - 0.9445 94.45%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5974 59.74%
Eye corrosion - 0.9907 99.07%
Eye irritation - 0.9072 90.72%
Skin irritation - 0.7692 76.92%
Skin corrosion - 0.9440 94.40%
Ames mutagenesis - 0.6800 68.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6659 66.59%
Micronuclear + 0.5700 57.00%
Hepatotoxicity + 0.7250 72.50%
skin sensitisation - 0.8873 88.73%
Respiratory toxicity + 0.9222 92.22%
Reproductive toxicity + 0.8889 88.89%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.9311 93.11%
Acute Oral Toxicity (c) I 0.6410 64.10%
Estrogen receptor binding + 0.8187 81.87%
Androgen receptor binding + 0.6999 69.99%
Thyroid receptor binding + 0.5239 52.39%
Glucocorticoid receptor binding - 0.4860 48.60%
Aromatase binding + 0.6064 60.64%
PPAR gamma + 0.7373 73.73%
Honey bee toxicity - 0.8014 80.14%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6950 69.50%
Fish aquatic toxicity + 0.8409 84.09%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.53% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.93% 98.95%
CHEMBL221 P23219 Cyclooxygenase-1 96.97% 90.17%
CHEMBL4040 P28482 MAP kinase ERK2 96.90% 83.82%
CHEMBL1293249 Q13887 Kruppel-like factor 5 96.49% 86.33%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 95.78% 94.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 94.63% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.53% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.51% 92.08%
CHEMBL2815 P04629 Nerve growth factor receptor Trk-A 92.17% 87.16%
CHEMBL2996 Q05655 Protein kinase C delta 88.00% 97.79%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 85.93% 94.62%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 85.12% 96.00%
CHEMBL5028 O14672 ADAM10 84.63% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.25% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.54% 91.11%
CHEMBL340 P08684 Cytochrome P450 3A4 83.17% 91.19%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.17% 92.86%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.99% 95.89%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.94% 83.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 82.24% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 82.10% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 81.56% 95.17%
CHEMBL2535 P11166 Glucose transporter 80.84% 98.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.38% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.28% 97.09%

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.
Aconitum carmichaelii
Aconitum japonicum

Cross-Links

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PubChem 101670824
NPASS NPC153674