Methyl 3-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl)propanoate

Details

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Internal ID 31785484-05b8-4053-b308-9b31d85a2cbc
Taxonomy Alkaloids and derivatives > Daphniphylline-type alkaloids
IUPAC Name methyl 3-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl)propanoate
SMILES (Canonical) CC(C)C1CCC2(C3CCC45C3NC1C2(C4CCC5)CCC(=O)OC)C
SMILES (Isomeric) CC(C)C1CCC2(C3CCC45C3NC1C2(C4CCC5)CCC(=O)OC)C
InChI InChI=1S/C23H37NO2/c1-14(2)15-7-11-21(3)16-8-12-22-10-5-6-17(22)23(21,13-9-18(25)26-4)19(15)24-20(16)22/h14-17,19-20,24H,5-13H2,1-4H3
InChI Key MGLLZMAVACXEQY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H37NO2
Molecular Weight 359.50 g/mol
Exact Mass 359.282429423 g/mol
Topological Polar Surface Area (TPSA) 38.30 Ų
XlogP 5.00
Atomic LogP (AlogP) 4.55
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Methyl 3-(1-methyl-14-propan-2-yl-12-azapentacyclo[8.6.0.02,13.03,7.07,11]hexadecan-2-yl)propanoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9907 99.07%
Caco-2 + 0.6314 63.14%
Blood Brain Barrier + 0.9000 90.00%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5966 59.66%
OATP2B1 inhibitior - 0.8595 85.95%
OATP1B1 inhibitior + 0.8660 86.60%
OATP1B3 inhibitior + 0.9085 90.85%
MATE1 inhibitior - 0.8600 86.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior - 0.4913 49.13%
P-glycoprotein inhibitior - 0.7299 72.99%
P-glycoprotein substrate - 0.5714 57.14%
CYP3A4 substrate + 0.6605 66.05%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7308 73.08%
CYP3A4 inhibition - 0.7400 74.00%
CYP2C9 inhibition - 0.5451 54.51%
CYP2C19 inhibition - 0.6021 60.21%
CYP2D6 inhibition - 0.8729 87.29%
CYP1A2 inhibition - 0.7837 78.37%
CYP2C8 inhibition - 0.5946 59.46%
CYP inhibitory promiscuity - 0.6450 64.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.9000 90.00%
Carcinogenicity (trinary) Non-required 0.6622 66.22%
Eye corrosion - 0.9874 98.74%
Eye irritation - 0.8770 87.70%
Skin irritation - 0.7322 73.22%
Skin corrosion - 0.9157 91.57%
Ames mutagenesis - 0.6700 67.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6561 65.61%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.7231 72.31%
skin sensitisation - 0.7927 79.27%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.7725 77.25%
Mitochondrial toxicity + 0.8250 82.50%
Nephrotoxicity - 0.8373 83.73%
Acute Oral Toxicity (c) III 0.5576 55.76%
Estrogen receptor binding + 0.9118 91.18%
Androgen receptor binding + 0.7242 72.42%
Thyroid receptor binding + 0.5912 59.12%
Glucocorticoid receptor binding + 0.8399 83.99%
Aromatase binding + 0.8129 81.29%
PPAR gamma + 0.6457 64.57%
Honey bee toxicity - 0.7693 76.93%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6900 69.00%
Fish aquatic toxicity + 0.9217 92.17%

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 98.34% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.63% 94.45%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.77% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.37% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 92.86% 96.38%
CHEMBL3437 Q16853 Amine oxidase, copper containing 92.39% 94.00%
CHEMBL1937 Q92769 Histone deacetylase 2 92.37% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.60% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 90.97% 91.03%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.55% 93.03%
CHEMBL4227 P25090 Lipoxin A4 receptor 90.39% 100.00%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 90.04% 95.71%
CHEMBL3137262 O60341 LSD1/CoREST complex 89.90% 97.09%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.87% 95.56%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 88.06% 96.47%
CHEMBL2581 P07339 Cathepsin D 87.30% 98.95%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 87.00% 91.07%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.35% 82.69%
CHEMBL221 P23219 Cyclooxygenase-1 86.27% 90.17%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.19% 96.61%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 85.59% 94.33%
CHEMBL2095194 P08709 Coagulation factor VII/tissue factor 85.45% 99.17%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 85.40% 91.24%
CHEMBL340 P08684 Cytochrome P450 3A4 85.23% 91.19%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.14% 92.88%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.04% 95.89%
CHEMBL3430907 Q96GD4 Aurora kinase B/Inner centromere protein 84.58% 97.50%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.25% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.13% 92.62%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 82.96% 95.71%
CHEMBL233 P35372 Mu opioid receptor 82.62% 97.93%
CHEMBL4072 P07858 Cathepsin B 82.60% 93.67%

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.
Daphniphyllum macropodum

Cross-Links

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PubChem 14702055
LOTUS LTS0220958
wikiData Q105163413