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Amycolatopsin C

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 98b23943-b1ea-47ab-81c6-d42638a349f2
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (3E,5Z,7Z,11E,13E)-10-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-5-methoxy-6-methyloxan-2-yl]oxy-17-hydroxy-7-(hydroxymethyl)-5,18-dimethoxy-3,9,11,13,15-pentamethyl-20-[(1R)-1-[(2S,3R,4R,5S,6R)-2,4,5-trihydroxy-3-methoxy-6-(3-methoxypropyl)-5-methyloxan-2-yl]ethyl]-1-oxacycloicosa-3,5,7,11,13,15-hexaen-2-one
SMILES (Canonical) CC1C=C(C=C(C=C(C(=O)OC(CC(C(C=C(C=C(C=C(C1OC2C(C(C(C(O2)C)OC)O)O)C)C)C)O)OC)C(C)C3(C(C(C(C(O3)CCCOC)(C)O)O)OC)O)C)OC)CO
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC\2C(/C=C(/C=C(/C=C(/C(=O)OC(CC(C(C=C(/C=C(/C=C2\C)\C)C)O)OC)[C@@H](C)[C@]3([C@@H]([C@H]([C@]([C@H](O3)CCCOC)(C)O)O)OC)O)\C)\OC)\CO)C)O)O)OC
InChI InChI=1S/C47H76O17/c1-25-17-26(2)19-34(49)36(58-11)23-35(30(6)47(55)43(60-13)42(52)46(8,54)37(64-47)15-14-16-56-9)62-44(53)29(5)21-33(57-10)22-32(24-48)20-28(4)40(27(3)18-25)63-45-39(51)38(50)41(59-12)31(7)61-45/h17-22,28,30-31,34-43,45,48-52,54-55H,14-16,23-24H2,1-13H3/b25-17+,26-19?,27-18+,29-21+,32-20-,33-22-/t28?,30-,31-,34?,35?,36?,37-,38-,39-,40?,41-,42-,43-,45-,46-,47+/m1/s1
InChI Key VTVRDHRYRTVEOZ-HFPDYHEDSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C47H76O17
Molecular Weight 913.10 g/mol
Exact Mass 912.50825095 g/mol
Topological Polar Surface Area (TPSA) 242.00 Ų
XlogP 0.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Amycolatopsin C

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.59% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.83% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.51% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.06% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.67% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.54% 95.56%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 90.99% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.87% 86.33%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 89.30% 97.14%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.24% 96.47%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.71% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.59% 91.07%
CHEMBL241 Q14432 Phosphodiesterase 3A 88.05% 92.94%
CHEMBL1937 Q92769 Histone deacetylase 2 87.35% 94.75%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.12% 99.23%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 85.60% 96.77%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.29% 94.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.02% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 83.43% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.38% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.84% 96.90%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 81.16% 82.38%
CHEMBL2996 Q05655 Protein kinase C delta 81.16% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 81.15% 90.08%
CHEMBL3401 O75469 Pregnane X receptor 81.05% 94.73%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.24% 96.21%

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 139589477
LOTUS LTS0111927
wikiData Q105293031