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Emarginatine A

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 495ef7d9-e2e4-4ee8-a473-3e8243bf7fc0
Taxonomy Alkaloids and derivatives
IUPAC Name [(1S,3R,13R,14S,17S,18R,19R,20R,21S,22R,23R,24R,25R)-19,21,22,24-tetraacetyloxy-20-(acetyloxymethyl)-25-hydroxy-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) CC1C(C(=O)OC2C(C(C3(C(C(C4C(C3(C2(C)O)OC4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)C
SMILES (Isomeric) C[C@@H]1[C@@H](C(=O)O[C@H]2[C@@H]([C@@H]([C@]3([C@@H]([C@@H]([C@@H]4[C@H]([C@@]3([C@]2(C)O)O[C@]4(COC(=O)C5=C1N=CC=C5)C)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C6=CN(C(=O)C=C6)C)C
InChI InChI=1S/C43H50N2O19/c1-19-20(2)37(52)63-34-32(62-38(53)26-13-14-28(51)45(10)16-26)36(61-25(7)50)42(18-56-21(3)46)35(60-24(6)49)31(58-22(4)47)29-33(59-23(5)48)43(42,41(34,9)55)64-40(29,8)17-57-39(54)27-12-11-15-44-30(19)27/h11-16,19-20,29,31-36,55H,17-18H2,1-10H3/t19-,20+,29-,31-,32+,33-,34+,35-,36+,40+,41-,42-,43+/m1/s1
InChI Key QLEWEJBYJKTAKW-RKKKQLFISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H50N2O19
Molecular Weight 898.90 g/mol
Exact Mass 898.30077737 g/mol
Topological Polar Surface Area (TPSA) 273.00 Ų
XlogP 0.30
Atomic LogP (AlogP) 1.03
H-Bond Acceptor 21
H-Bond Donor 1
Rotatable Bonds 8

Synonyms

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CHEMBL505844

2D Structure

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2D Structure of Emarginatine A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5512 55.12%
Caco-2 - 0.8521 85.21%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Lysosomes 0.4826 48.26%
OATP2B1 inhibitior - 0.7137 71.37%
OATP1B1 inhibitior + 0.8349 83.49%
OATP1B3 inhibitior + 0.9294 92.94%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9544 95.44%
BSEP inhibitior + 0.9919 99.19%
P-glycoprotein inhibitior + 0.8234 82.34%
P-glycoprotein substrate + 0.7821 78.21%
CYP3A4 substrate + 0.7255 72.55%
CYP2C9 substrate + 0.5985 59.85%
CYP2D6 substrate - 0.8841 88.41%
CYP3A4 inhibition - 0.7977 79.77%
CYP2C9 inhibition - 0.6218 62.18%
CYP2C19 inhibition - 0.6195 61.95%
CYP2D6 inhibition - 0.9261 92.61%
CYP1A2 inhibition - 0.7401 74.01%
CYP2C8 inhibition + 0.7215 72.15%
CYP inhibitory promiscuity - 0.5932 59.32%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9300 93.00%
Carcinogenicity (trinary) Non-required 0.4845 48.45%
Eye corrosion - 0.9890 98.90%
Eye irritation - 0.9024 90.24%
Skin irritation - 0.8186 81.86%
Skin corrosion - 0.9427 94.27%
Ames mutagenesis - 0.6000 60.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7355 73.55%
Micronuclear + 0.6500 65.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8970 89.70%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9000 90.00%
Mitochondrial toxicity + 0.7875 78.75%
Nephrotoxicity + 0.7226 72.26%
Acute Oral Toxicity (c) III 0.5223 52.23%
Estrogen receptor binding + 0.7972 79.72%
Androgen receptor binding + 0.7510 75.10%
Thyroid receptor binding + 0.6720 67.20%
Glucocorticoid receptor binding + 0.7700 77.00%
Aromatase binding + 0.6599 65.99%
PPAR gamma + 0.7769 77.69%
Honey bee toxicity - 0.7157 71.57%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.5950 59.50%
Fish aquatic toxicity + 0.8743 87.43%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.13% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.62% 96.09%
CHEMBL2581 P07339 Cathepsin D 98.13% 98.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 98.11% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 97.13% 91.49%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.93% 85.14%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 94.48% 81.11%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 94.34% 93.10%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.03% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.18% 94.42%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 92.06% 96.00%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 92.00% 82.69%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.55% 96.77%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 90.21% 95.17%
CHEMBL4208 P20618 Proteasome component C5 89.26% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.85% 89.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.36% 93.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.14% 99.23%
CHEMBL3891 P07384 Calpain 1 86.22% 93.04%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.13% 95.89%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.63% 96.90%
CHEMBL2996 Q05655 Protein kinase C delta 82.54% 97.79%
CHEMBL5028 O14672 ADAM10 81.62% 97.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.60% 95.56%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.21% 96.67%

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.
Celastrus hindsii
Semialarium mexicanum

Cross-Links

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PubChem 44567101
LOTUS LTS0258447
wikiData Q104397103