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Emarginatine F

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 7671db94-2ba6-4e53-a185-e855db1b8ed5
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,13S,14R,17S,18R,19R,20R,21S,22S,23R,24R,25S)-21,24-diacetyloxy-20-(acetyloxymethyl)-19-benzoyloxy-22,25-dihydroxy-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.01,20.03,23.07,12]pentacosa-7(12),8,10-trien-18-yl] 1-methyl-6-oxopyridine-3-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C46H50N2O18/c1-22-23(2)39(54)64-37-34(63-41(56)28-16-17-30(52)48(8)19-28)38(65-40(55)27-13-10-9-11-14-27)45(21-59-24(3)49)36(62-26(5)51)33(53)31-35(61-25(4)50)46(45,44(37,7)58)66-43(31,6)20-60-42(57)29-15-12-18-47-32(22)29/h9-19,22-23,31,33-38,53,58H,20-21H2,1-8H3/t22-,23+,31+,33-,34-,35+,36+,37-,38-,43-,44-,45+,46-/m0/s1
InChI Key RQZCESDGZDJIIK-KWTFHFOGSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C46H50N2O18
Molecular Weight 918.90 g/mol
Exact Mass 918.30586275 g/mol
Topological Polar Surface Area (TPSA) 267.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 1.75
H-Bond Acceptor 20
H-Bond Donor 2
Rotatable Bonds 8

Synonyms

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CHEBI:65840
Q27134334
(8beta)-1-O-benzoyl-1-O-2-O-dideacetyl-8-deoxo-2-O-[(1,6-dihydro-1-methyl-6-oxo-3-pyridinyl)carbonyl]-8-hydroxyevonine

2D Structure

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2D Structure of Emarginatine F

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5761 57.61%
Caco-2 - 0.8544 85.44%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6000 60.00%
Subcellular localzation Lysosomes 0.3856 38.56%
OATP2B1 inhibitior - 0.5799 57.99%
OATP1B1 inhibitior + 0.8371 83.71%
OATP1B3 inhibitior + 0.9296 92.96%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9294 92.94%
BSEP inhibitior + 0.9912 99.12%
P-glycoprotein inhibitior + 0.8175 81.75%
P-glycoprotein substrate + 0.7907 79.07%
CYP3A4 substrate + 0.7265 72.65%
CYP2C9 substrate - 0.5986 59.86%
CYP2D6 substrate - 0.8802 88.02%
CYP3A4 inhibition - 0.8721 87.21%
CYP2C9 inhibition - 0.6551 65.51%
CYP2C19 inhibition - 0.6821 68.21%
CYP2D6 inhibition - 0.9228 92.28%
CYP1A2 inhibition - 0.7593 75.93%
CYP2C8 inhibition + 0.7725 77.25%
CYP inhibitory promiscuity - 0.6087 60.87%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4878 48.78%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9043 90.43%
Skin irritation - 0.8188 81.88%
Skin corrosion - 0.9431 94.31%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7691 76.91%
Micronuclear + 0.6700 67.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8968 89.68%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.8625 86.25%
Nephrotoxicity + 0.6983 69.83%
Acute Oral Toxicity (c) III 0.5270 52.70%
Estrogen receptor binding + 0.8078 80.78%
Androgen receptor binding + 0.7596 75.96%
Thyroid receptor binding + 0.6827 68.27%
Glucocorticoid receptor binding + 0.7763 77.63%
Aromatase binding + 0.6363 63.63%
PPAR gamma + 0.7666 76.66%
Honey bee toxicity - 0.7079 70.79%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.8801 88.01%

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
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.86% 86.33%
CHEMBL2581 P07339 Cathepsin D 98.68% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.42% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.19% 97.25%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 96.16% 81.11%
CHEMBL1951 P21397 Monoamine oxidase A 95.84% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.90% 99.23%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 92.37% 93.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 90.88% 96.77%
CHEMBL221 P23219 Cyclooxygenase-1 90.23% 90.17%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.55% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.18% 89.00%
CHEMBL3891 P07384 Calpain 1 87.80% 93.04%
CHEMBL4208 P20618 Proteasome component C5 86.86% 90.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.53% 95.17%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 86.39% 82.69%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 86.07% 93.10%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.59% 95.89%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.19% 94.42%
CHEMBL5028 O14672 ADAM10 85.06% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.64% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 84.11% 94.00%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 83.00% 87.67%
CHEMBL5805 Q9NR97 Toll-like receptor 8 82.59% 96.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 82.30% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.83% 96.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.55% 96.67%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 81.27% 94.62%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.30% 91.11%
CHEMBL2535 P11166 Glucose transporter 80.01% 98.75%

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 70697861
LOTUS LTS0234703
wikiData Q27134334