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Einecs 209-437-3

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 dd46d2ac-6294-4db7-86f8-399aa01f1120
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name (1S,4E,5'R,6R,6'R,7S,8R,10S,11S,12R,14S,15R,16S,18E,20E,22S,25R,27S,28R,29S)-22-ethyl-7,11,14,15-tetrahydroxy-6'-[(2S)-2-hydroxypropyl]-5',6,8,10,12,14,16,28,29-nonamethylspiro[2,26-dioxabicyclo[23.3.1]nonacosa-4,18,20-triene-27,2'-oxane]-3,9,13-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C45H74O11/c1-12-34-17-15-13-14-16-27(4)42(51)44(11,53)43(52)32(9)40(50)31(8)39(49)30(7)38(48)26(3)18-21-37(47)54-41-29(6)35(20-19-34)55-45(33(41)10)23-22-25(2)36(56-45)24-28(5)46/h13-15,17-18,21,25-36,38,40-42,46,48,50-51,53H,12,16,19-20,22-24H2,1-11H3/b14-13+,17-15+,21-18+/t25-,26-,27+,28+,29+,30-,31-,32-,33-,34-,35-,36-,38+,40+,41+,42-,44+,45-/m1/s1
InChI Key MNULEGDCPYONBU-WMBHJXFZSA-N
Popularity 584 references in papers

Physical and Chemical Properties

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Molecular Formula C45H74O11
Molecular Weight 791.10 g/mol
Exact Mass 790.52311317 g/mol
Topological Polar Surface Area (TPSA) 180.00 Ų
XlogP 7.10

Synonyms

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OLIGOMYCIN (A shown)
C45H74O11
BSPBio_000988
BSPBio_003314
SCHEMBL306706
SPECTRUM1601001
CHEMBL3039432
BCBcMAP01_000052
HMS500B11
HMS1362B09
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Einecs 209-437-3

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
CHEMBL1293294 P51151 Ras-related protein Rab-9A 89.1 nM
 Potency
 via Super-PRED
CHEMBL1293232 Q16637 Survival motor neuron protein 10 nM
794.3 nM
 Potency
Potency
 via Super-PRED
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 98.31% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.55% 96.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 95.32% 96.77%
CHEMBL2581 P07339 Cathepsin D 94.90% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.59% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 91.83% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.27% 95.56%
CHEMBL218 P21554 Cannabinoid CB1 receptor 89.10% 96.61%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.76% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.68% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.92% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.58% 97.09%
CHEMBL4227 P25090 Lipoxin A4 receptor 86.49% 100.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.46% 90.08%
CHEMBL2842 P42345 Serine/threonine-protein kinase mTOR 85.34% 92.78%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.85% 92.62%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 83.77% 96.38%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.55% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 82.15% 90.71%
CHEMBL1937 Q92769 Histone deacetylase 2 82.10% 94.75%
CHEMBL3359 P21462 Formyl peptide receptor 1 82.05% 93.56%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 81.61% 95.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.19% 99.23%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.10% 97.14%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.62% 94.80%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.26% 91.07%

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 5281899
LOTUS LTS0081304
wikiData Q105168602