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[4-Acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate

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 d5b27a4d-7c3a-4ab3-8a84-c5fee77a1005
Taxonomy Organoheterocyclic compounds > Azepines
IUPAC Name [4-acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate
SMILES (Canonical) CCCCCCCCCCCCCCCC(=O)OC12CC(C3CC(C1C3OC(=O)C)C45C(CCC6(C4CC2C5N=C6)COC)OC)OC
SMILES (Isomeric) CCCCCCCCCCCCCCCC(=O)OC12CC(C3CC(C1C3OC(=O)C)C45C(CCC6(C4CC2C5N=C6)COC)OC)OC
InChI InChI=1S/C40H65NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-34(43)48-39-24-31(45-4)28-22-29(35(39)36(28)47-27(2)42)40-32-23-30(39)37(40)41-25-38(32,26-44-3)21-20-33(40)46-5/h25,28-33,35-37H,6-24,26H2,1-5H3
InChI Key WHWURDKMQDQFAX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C40H65NO7
Molecular Weight 671.90 g/mol
Exact Mass 671.47610341 g/mol
Topological Polar Surface Area (TPSA) 92.60 Ų
XlogP 8.00
Atomic LogP (AlogP) 7.88
H-Bond Acceptor 8
H-Bond Donor 0
Rotatable Bonds 20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Acetyloxy-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-8-yl] hexadecanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9691 96.91%
Caco-2 - 0.8172 81.72%
Blood Brain Barrier + 0.8250 82.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Mitochondria 0.6395 63.95%
OATP2B1 inhibitior - 0.5721 57.21%
OATP1B1 inhibitior + 0.8405 84.05%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.9629 96.29%
P-glycoprotein inhibitior + 0.7517 75.17%
P-glycoprotein substrate + 0.6419 64.19%
CYP3A4 substrate + 0.7389 73.89%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8526 85.26%
CYP3A4 inhibition - 0.7769 77.69%
CYP2C9 inhibition - 0.7941 79.41%
CYP2C19 inhibition - 0.8161 81.61%
CYP2D6 inhibition - 0.9217 92.17%
CYP1A2 inhibition - 0.7819 78.19%
CYP2C8 inhibition + 0.7280 72.80%
CYP inhibitory promiscuity - 0.8773 87.73%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6382 63.82%
Eye corrosion - 0.9856 98.56%
Eye irritation - 0.9012 90.12%
Skin irritation - 0.7863 78.63%
Skin corrosion - 0.9314 93.14%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6864 68.64%
Micronuclear - 0.5600 56.00%
Hepatotoxicity - 0.6226 62.26%
skin sensitisation - 0.8546 85.46%
Respiratory toxicity + 0.6556 65.56%
Reproductive toxicity + 0.6778 67.78%
Mitochondrial toxicity + 0.7625 76.25%
Nephrotoxicity - 0.6532 65.32%
Acute Oral Toxicity (c) III 0.6226 62.26%
Estrogen receptor binding + 0.7995 79.95%
Androgen receptor binding + 0.7536 75.36%
Thyroid receptor binding - 0.5910 59.10%
Glucocorticoid receptor binding + 0.5947 59.47%
Aromatase binding + 0.6187 61.87%
PPAR gamma + 0.6255 62.55%
Honey bee toxicity - 0.7548 75.48%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity + 0.7787 77.87%
Fish aquatic toxicity + 0.8105 81.05%

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 99.50% 96.09%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 94.91% 94.08%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.58% 94.45%
CHEMBL5255 O00206 Toll-like receptor 4 93.91% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.41% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.70% 92.86%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.73% 91.11%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 89.67% 100.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.44% 97.25%
CHEMBL4227 P25090 Lipoxin A4 receptor 88.85% 100.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.47% 94.62%
CHEMBL299 P17252 Protein kinase C alpha 88.22% 98.03%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.45% 100.00%
CHEMBL2581 P07339 Cathepsin D 87.24% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.18% 86.33%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.37% 97.53%
CHEMBL340 P08684 Cytochrome P450 3A4 85.97% 91.19%
CHEMBL259 P32245 Melanocortin receptor 4 85.86% 95.38%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.20% 92.62%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.08% 97.09%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 84.14% 82.69%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.09% 91.81%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.07% 95.89%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 83.56% 97.29%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.47% 99.23%
CHEMBL1907601 P11802 Cyclin-dependent kinase 4/cyclin D1 82.43% 98.99%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.39% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.92% 96.95%
CHEMBL211 P08172 Muscarinic acetylcholine receptor M2 81.32% 94.97%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.20% 92.94%

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 transsectum

Cross-Links

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PubChem 162883342
LOTUS LTS0133948
wikiData Q105306053