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(11-Ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl 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 e3f45e82-0f22-4884-a3a1-d4dbb2fa7d3e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Aconitane-type diterpenoid alkaloids
IUPAC Name (11-ethyl-8,9,16-trihydroxy-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C26H41NO8/c1-6-27-11-23(12-35-13(2)28)8-7-17(29)25-15-9-14-16(32-3)10-24(30,18(15)19(14)33-4)26(31,22(25)27)21(34-5)20(23)25/h14-22,29-31H,6-12H2,1-5H3
InChI Key HZGBLPQTLOLOOX-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-4,6,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl)methyl acetate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5000 50.00%
Caco-2 - 0.7627 76.27%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Lysosomes 0.5084 50.84%
OATP2B1 inhibitior - 0.7219 72.19%
OATP1B1 inhibitior + 0.8962 89.62%
OATP1B3 inhibitior + 0.9354 93.54%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.7135 71.35%
P-glycoprotein inhibitior - 0.7645 76.45%
P-glycoprotein substrate + 0.6514 65.14%
CYP3A4 substrate + 0.7125 71.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7620 76.20%
CYP3A4 inhibition - 0.8856 88.56%
CYP2C9 inhibition - 0.9138 91.38%
CYP2C19 inhibition - 0.9200 92.00%
CYP2D6 inhibition - 0.9320 93.20%
CYP1A2 inhibition - 0.9151 91.51%
CYP2C8 inhibition + 0.5312 53.12%
CYP inhibitory promiscuity - 0.9670 96.70%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5874 58.74%
Eye corrosion - 0.9888 98.88%
Eye irritation - 0.9125 91.25%
Skin irritation - 0.7680 76.80%
Skin corrosion - 0.9386 93.86%
Ames mutagenesis - 0.6804 68.04%
Human Ether-a-go-go-Related Gene inhibition - 0.4094 40.94%
Micronuclear + 0.6300 63.00%
Hepatotoxicity - 0.6658 66.58%
skin sensitisation - 0.8721 87.21%
Respiratory toxicity + 0.7000 70.00%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.9500 95.00%
Nephrotoxicity - 0.8252 82.52%
Acute Oral Toxicity (c) III 0.3838 38.38%
Estrogen receptor binding + 0.7998 79.98%
Androgen receptor binding + 0.7290 72.90%
Thyroid receptor binding + 0.5484 54.84%
Glucocorticoid receptor binding - 0.5092 50.92%
Aromatase binding + 0.6691 66.91%
PPAR gamma + 0.6493 64.93%
Honey bee toxicity - 0.7024 70.24%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5355 53.55%
Fish aquatic toxicity - 0.5606 56.06%

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 99.35% 96.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.15% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 95.88% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.48% 97.09%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 93.23% 96.38%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.72% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 90.82% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 90.79% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 90.01% 91.19%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.17% 96.61%
CHEMBL3922 P50579 Methionine aminopeptidase 2 87.61% 97.28%
CHEMBL221 P23219 Cyclooxygenase-1 86.09% 90.17%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.96% 96.77%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.52% 100.00%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.97% 94.33%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.78% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.80% 95.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.71% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 82.57% 95.93%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.01% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 81.75% 86.33%
CHEMBL2581 P07339 Cathepsin D 81.41% 98.95%
CHEMBL279 P35968 Vascular endothelial growth factor receptor 2 81.25% 95.52%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.23% 93.03%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.63% 92.62%
CHEMBL6136 O60341 Lysine-specific histone demethylase 1 80.54% 95.58%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 80.27% 91.24%
CHEMBL204 P00734 Thrombin 80.16% 96.01%

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.
There are no matching plants.

Cross-Links

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PubChem 162931802
LOTUS LTS0105106
wikiData Q105035663