(6,16-Dimethoxy-12,14-dimethyl-10-oxo-14-azapentacyclo[10.3.3.12,5.01,11.03,8]nonadec-8-en-4-yl) acetate

Details

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Internal ID a31a2297-05cf-4e59-a5c6-b58b3b5525ed
Taxonomy Organoheterocyclic compounds > Piperidines
IUPAC Name (6,16-dimethoxy-12,14-dimethyl-10-oxo-14-azapentacyclo[10.3.3.12,5.01,11.03,8]nonadec-8-en-4-yl) acetate
SMILES (Canonical) CC(=O)OC1C2CC3C1C(=CC(=O)C4C35CN(CC4(CCC5OC)C)C)CC2OC
SMILES (Isomeric) CC(=O)OC1C2CC3C1C(=CC(=O)C4C35CN(CC4(CCC5OC)C)C)CC2OC
InChI InChI=1S/C24H35NO5/c1-13(26)30-21-15-10-16-20(21)14(9-18(15)28-4)8-17(27)22-23(2)7-6-19(29-5)24(16,22)12-25(3)11-23/h8,15-16,18-22H,6-7,9-12H2,1-5H3
InChI Key RXSZDMHSNAIKQI-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C24H35NO5
Molecular Weight 417.50 g/mol
Exact Mass 417.25152322 g/mol
Topological Polar Surface Area (TPSA) 65.10 Ų
XlogP 1.50
Atomic LogP (AlogP) 2.46
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 3

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (6,16-Dimethoxy-12,14-dimethyl-10-oxo-14-azapentacyclo[10.3.3.12,5.01,11.03,8]nonadec-8-en-4-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 + 0.8886 88.86%
Caco-2 + 0.6004 60.04%
Blood Brain Barrier + 0.8750 87.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5780 57.80%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8742 87.42%
OATP1B3 inhibitior + 0.9504 95.04%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6750 67.50%
BSEP inhibitior - 0.5000 50.00%
P-glycoprotein inhibitior + 0.6131 61.31%
P-glycoprotein substrate + 0.5888 58.88%
CYP3A4 substrate + 0.7351 73.51%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8276 82.76%
CYP3A4 inhibition - 0.9293 92.93%
CYP2C9 inhibition - 0.9185 91.85%
CYP2C19 inhibition - 0.9194 91.94%
CYP2D6 inhibition - 0.9037 90.37%
CYP1A2 inhibition - 0.8252 82.52%
CYP2C8 inhibition - 0.6644 66.44%
CYP inhibitory promiscuity - 0.9681 96.81%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.5073 50.73%
Eye corrosion - 0.9851 98.51%
Eye irritation - 0.9428 94.28%
Skin irritation - 0.7333 73.33%
Skin corrosion - 0.9193 91.93%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7946 79.46%
Micronuclear - 0.5100 51.00%
Hepatotoxicity - 0.5967 59.67%
skin sensitisation - 0.8301 83.01%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.9111 91.11%
Mitochondrial toxicity + 0.9375 93.75%
Nephrotoxicity - 0.5725 57.25%
Acute Oral Toxicity (c) III 0.6426 64.26%
Estrogen receptor binding + 0.8465 84.65%
Androgen receptor binding + 0.7279 72.79%
Thyroid receptor binding + 0.5808 58.08%
Glucocorticoid receptor binding + 0.6767 67.67%
Aromatase binding + 0.5261 52.61%
PPAR gamma + 0.5781 57.81%
Honey bee toxicity - 0.6581 65.81%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity + 0.6100 61.00%
Fish aquatic toxicity + 0.8951 89.51%

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 99.09% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.34% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.50% 94.45%
CHEMBL3746 P80365 11-beta-hydroxysteroid dehydrogenase 2 92.18% 94.78%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 91.77% 82.69%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.32% 97.25%
CHEMBL2581 P07339 Cathepsin D 91.31% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.36% 91.11%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL340 P08684 Cytochrome P450 3A4 85.99% 91.19%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 85.86% 94.08%
CHEMBL1902 P62942 FK506-binding protein 1A 85.47% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.76% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.80% 100.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.77% 86.33%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.20% 92.94%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.81% 91.07%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.30% 94.42%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.00% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 81.20% 93.03%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.14% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.04% 97.09%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 80.82% 100.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.66% 92.50%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.61% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.16% 94.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 80.04% 97.14%

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 vilmorinianum

Cross-Links

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PubChem 163192375
LOTUS LTS0062867
wikiData Q104402583