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11-Ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13-diol

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 7bf248c8-5fb2-4a33-a060-84ae89564911
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Lappaconitine-type diterpenoid alkaloids
IUPAC Name 11-ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H39NO6/c1-6-25-11-22(26)8-7-15(29-3)24-13-9-12-14(28-2)10-23(27,16(13)18(12)30-4)17(21(24)25)19(31-5)20(22)24/h12-21,26-27H,6-11H2,1-5H3
InChI Key DEHXIDKRAGPUIB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H39NO6
Molecular Weight 437.60 g/mol
Exact Mass 437.27773796 g/mol
Topological Polar Surface Area (TPSA) 80.60 Ų
XlogP 0.20
Atomic LogP (AlogP) 0.91
H-Bond Acceptor 7
H-Bond Donor 2
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 11-Ethyl-4,6,16,18-tetramethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-8,13-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8232 82.32%
Caco-2 - 0.5456 54.56%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.7067 70.67%
OATP2B1 inhibitior - 0.8575 85.75%
OATP1B1 inhibitior + 0.9239 92.39%
OATP1B3 inhibitior + 0.9440 94.40%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.7250 72.50%
BSEP inhibitior - 0.6121 61.21%
P-glycoprotein inhibitior - 0.8723 87.23%
P-glycoprotein substrate + 0.5336 53.36%
CYP3A4 substrate + 0.6744 67.44%
CYP2C9 substrate - 0.8149 81.49%
CYP2D6 substrate + 0.4428 44.28%
CYP3A4 inhibition - 0.9484 94.84%
CYP2C9 inhibition - 0.9270 92.70%
CYP2C19 inhibition - 0.9149 91.49%
CYP2D6 inhibition - 0.8844 88.44%
CYP1A2 inhibition - 0.9276 92.76%
CYP2C8 inhibition - 0.6180 61.80%
CYP inhibitory promiscuity - 0.9667 96.67%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6250 62.50%
Eye corrosion - 0.9882 98.82%
Eye irritation - 0.9195 91.95%
Skin irritation - 0.7853 78.53%
Skin corrosion - 0.9264 92.64%
Ames mutagenesis - 0.6570 65.70%
Human Ether-a-go-go-Related Gene inhibition + 0.7034 70.34%
Micronuclear + 0.5200 52.00%
Hepatotoxicity - 0.6422 64.22%
skin sensitisation - 0.8646 86.46%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.8778 87.78%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7868 78.68%
Acute Oral Toxicity (c) III 0.5605 56.05%
Estrogen receptor binding + 0.7286 72.86%
Androgen receptor binding + 0.6719 67.19%
Thyroid receptor binding + 0.7080 70.80%
Glucocorticoid receptor binding + 0.5506 55.06%
Aromatase binding + 0.6569 65.69%
PPAR gamma + 0.6731 67.31%
Honey bee toxicity - 0.7624 76.24%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity - 0.8125 81.25%

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 99.49% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.92% 97.25%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.95% 96.38%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 95.91% 95.58%
CHEMBL226 P30542 Adenosine A1 receptor 94.38% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 92.82% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.79% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.45% 94.45%
CHEMBL1871 P10275 Androgen Receptor 88.68% 96.43%
CHEMBL2730 P21980 Protein-glutamine gamma-glutamyltransferase 86.65% 92.38%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 85.20% 90.24%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.17% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 85.12% 95.50%
CHEMBL5888 Q99558 Mitogen-activated protein kinase kinase kinase 14 84.95% 100.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.17% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.09% 97.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 84.06% 91.03%
CHEMBL3922 P50579 Methionine aminopeptidase 2 84.04% 97.28%
CHEMBL1744525 P43490 Nicotinamide phosphoribosyltransferase 83.46% 96.25%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 82.91% 82.38%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.77% 100.00%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.07% 98.99%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 81.98% 92.62%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 81.94% 97.50%
CHEMBL228 P31645 Serotonin transporter 81.82% 95.51%
CHEMBL2581 P07339 Cathepsin D 81.70% 98.95%
CHEMBL1991 O14920 Inhibitor of nuclear factor kappa B kinase beta subunit 81.23% 97.15%
CHEMBL4208 P20618 Proteasome component C5 81.13% 90.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.69% 86.33%
CHEMBL3820 P35557 Hexokinase type IV 80.47% 91.96%
CHEMBL4073 P09237 Matrix metalloproteinase 7 80.42% 97.56%
CHEMBL259 P32245 Melanocortin receptor 4 80.21% 95.38%

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 kirinense

Cross-Links

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PubChem 162935886
LOTUS LTS0065599
wikiData Q104977245