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[11-Ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-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

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Internal ID 8113acfd-fe73-4280-bcab-e0054c4913b0
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name [11-ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate
SMILES (Canonical) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC(=O)C)O)COC
SMILES (Isomeric) CCN1CC2(CCC(C34C2C(C(C31)(C5(CC(C6CC4C5C6OC)OC)O)O)OC(=O)C)O)COC
InChI InChI=1S/C26H41NO8/c1-6-27-11-23(12-32-3)8-7-17(29)25-15-9-14-16(33-4)10-24(30,18(15)19(14)34-5)26(31,22(25)27)21(20(23)25)35-13(2)28/h14-22,29-31H,6-12H2,1-5H3
InChI Key QCTHOTYGOSXAKW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H41NO8
Molecular Weight 495.60 g/mol
Exact Mass 495.28321727 g/mol
Topological Polar Surface Area (TPSA) 118.00 Ų
XlogP -0.50
Atomic LogP (AlogP) 0.19
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 6

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-Ethyl-8,9,16-trihydroxy-4,6-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-18-yl] acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.4761 47.61%
Caco-2 - 0.6978 69.78%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.7143 71.43%
Subcellular localzation Lysosomes 0.4939 49.39%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8973 89.73%
OATP1B3 inhibitior + 0.9319 93.19%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.5928 59.28%
P-glycoprotein inhibitior - 0.7696 76.96%
P-glycoprotein substrate + 0.6475 64.75%
CYP3A4 substrate + 0.7226 72.26%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8167 81.67%
CYP2C9 inhibition - 0.9145 91.45%
CYP2C19 inhibition - 0.9204 92.04%
CYP2D6 inhibition - 0.9387 93.87%
CYP1A2 inhibition - 0.9264 92.64%
CYP2C8 inhibition + 0.5689 56.89%
CYP inhibitory promiscuity - 0.9647 96.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5751 57.51%
Eye corrosion - 0.9891 98.91%
Eye irritation - 0.9178 91.78%
Skin irritation - 0.7590 75.90%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.6634 66.34%
Human Ether-a-go-go-Related Gene inhibition - 0.4378 43.78%
Micronuclear + 0.5700 57.00%
Hepatotoxicity - 0.6536 65.36%
skin sensitisation - 0.8740 87.40%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.7761 77.61%
Acute Oral Toxicity (c) I 0.3792 37.92%
Estrogen receptor binding + 0.7803 78.03%
Androgen receptor binding + 0.7180 71.80%
Thyroid receptor binding + 0.5471 54.71%
Glucocorticoid receptor binding - 0.4848 48.48%
Aromatase binding + 0.6713 67.13%
PPAR gamma + 0.6518 65.18%
Honey bee toxicity - 0.7114 71.14%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5755 57.55%
Fish aquatic toxicity - 0.3939 39.39%

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 99.33% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.05% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.76% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.22% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.77% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.47% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 92.03% 97.21%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.92% 96.38%
CHEMBL340 P08684 Cytochrome P450 3A4 90.31% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 88.66% 90.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.72% 97.28%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.58% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 87.31% 94.33%
CHEMBL204 P00734 Thrombin 86.26% 96.01%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.44% 96.77%
CHEMBL218 P21554 Cannabinoid CB1 receptor 85.03% 96.61%
CHEMBL2581 P07339 Cathepsin D 84.63% 98.95%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 84.54% 95.52%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.14% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 84.11% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 83.65% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 83.44% 97.50%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.02% 100.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.82% 93.03%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.70% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 81.06% 91.07%
CHEMBL2534 O15530 3-phosphoinositide dependent protein kinase-1 80.65% 95.36%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.57% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 80.51% 92.50%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.40% 91.24%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.24% 95.58%

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 lycoctonum

Cross-Links

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PubChem 73804837
LOTUS LTS0251748
wikiData Q105218570