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Emethallicin 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 2be9737c-63d9-4099-97fb-2232e56bf37b
Taxonomy Organoheterocyclic compounds > Diazinanes > Piperazines > Thiodioxopiperazines > Epipolythiodioxopiperazines
IUPAC Name [(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
SMILES (Canonical) C1C2=CC=CC(C2N3C14C(=O)N5C6C(C=COC=C6CC5(C3=O)SS4)OC(=O)C(C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
SMILES (Isomeric) C1C2=CC=C[C@@H]([C@H]2N3[C@]14C(=O)N5[C@@H]6[C@H](C=COC=C6C[C@]5(C3=O)SS4)OC(=O)[C@@H](C7=CC=CC=C7)O)OC(=O)CC8=CC=CC=C8
InChI InChI=1S/C34H28N2O8S2/c37-26(16-20-8-3-1-4-9-20)43-24-13-7-12-22-17-33-31(40)36-28-23(18-34(36,46-45-33)32(41)35(33)27(22)24)19-42-15-14-25(28)44-30(39)29(38)21-10-5-2-6-11-21/h1-15,19,24-25,27-29,38H,16-18H2/t24-,25-,27-,28-,29+,33+,34+/m0/s1
InChI Key JJGPWGDUIHLXRM-TYQBLOPUSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C34H28N2O8S2
Molecular Weight 656.70 g/mol
Exact Mass 656.12870820 g/mol
Topological Polar Surface Area (TPSA) 173.00 Ų
XlogP 2.50

Synonyms

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125187-56-6
[(1R,4S,5S,12R,15S,16S)-2,13-dioxo-16-(2-phenylacetyl)oxy-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] (2R)-2-hydroxy-2-phenylacetate
DTXSID60925043
7,14-Dioxo-12-[(phenylacetyl)oxy]-5,5a,12,12a-tetrahydro-7H,8H,14H,15H-7a,14a-epidithiooxepino[3'',4'':4',5']pyrrolo[1',2':4,5]pyrazino[1,2-a]indol-5-yl hydroxy(phenyl)acetate
Benzeneacetic acid, alpha-hydroxy-, 5,5a,12,12a-tetrahydro-7,14-dioxo-12-((phenylacetyl)oxy)-8H,15H-7a,14a-epidithio-7H,14H-oxepino(3'',4'':4',5')pyrrolo(1',2':4,5)pyrazino(1,2-a)indol-5-yl ester, (5S-(5alpha(S*),5aalpha,7abeta,12alpha,12aalpha,14abeta))-

2D Structure

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2D Structure of Emethallicin A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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
CHEMBL2581 P07339 Cathepsin D 97.43% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.89% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 96.54% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.92% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.37% 86.33%
CHEMBL340 P08684 Cytochrome P450 3A4 90.70% 91.19%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 90.37% 92.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.38% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.01% 94.45%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.39% 92.62%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.14% 85.14%
CHEMBL3891 P07384 Calpain 1 84.74% 93.04%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 83.88% 94.62%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.27% 95.50%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.27% 99.23%
CHEMBL216 P11229 Muscarinic acetylcholine receptor M1 81.71% 94.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.53% 97.09%
CHEMBL3902 P09211 Glutathione S-transferase Pi 81.34% 93.81%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 80.82% 94.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 164199
LOTUS LTS0118620
wikiData Q77570641