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[(26R,27S,31S,33S,39Z)-16,20,21,26,31,33-hexahydroxy-5,13,18,25-tetramethyl-29-oxo-28,41-dioxapentacyclo[25.7.6.119,23.04,9.04,36]hentetraconta-1(35),8,39-trien-22-yl] hydrogen sulfate

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 dcd233ab-0485-4549-97db-8121c91b3283
Taxonomy Phenylpropanoids and polyketides > Macrolides and analogues
IUPAC Name [(26R,27S,31S,33S,39Z)-16,20,21,26,31,33-hexahydroxy-5,13,18,25-tetramethyl-29-oxo-28,41-dioxapentacyclo[25.7.6.119,23.04,9.04,36]hentetraconta-1(35),8,39-trien-22-yl] hydrogen sulfate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C43H70O13S/c1-25-9-7-12-30-13-8-10-28(4)43(30)18-17-29-21-31(43)11-5-6-14-35(54-37(47)24-34(46)23-33(45)22-29)38(48)26(2)20-36-42(56-57(51,52)53)40(50)39(49)41(55-36)27(3)19-32(44)16-15-25/h6,13-14,21,25-28,31-36,38-42,44-46,48-50H,5,7-12,15-20,22-24H2,1-4H3,(H,51,52,53)/b14-6-/t25?,26?,27?,28?,31?,32?,33-,34-,35-,36?,38+,39?,40?,41?,42?,43?/m0/s1
InChI Key VYIRIEVKAHOYPH-FIYSIWMXSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C43H70O13S
Molecular Weight 827.10 g/mol
Exact Mass 826.45371346 g/mol
Topological Polar Surface Area (TPSA) 229.00 Ų
XlogP 4.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(26R,27S,31S,33S,39Z)-16,20,21,26,31,33-hexahydroxy-5,13,18,25-tetramethyl-29-oxo-28,41-dioxapentacyclo[25.7.6.119,23.04,9.04,36]hentetraconta-1(35),8,39-trien-22-yl] hydrogen sulfate

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.43% 97.25%
CHEMBL226 P30542 Adenosine A1 receptor 95.98% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.04% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.15% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.97% 95.56%
CHEMBL2581 P07339 Cathepsin D 91.92% 98.95%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 90.81% 96.38%
CHEMBL5255 O00206 Toll-like receptor 4 90.34% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 90.26% 100.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 89.57% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.44% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 88.01% 95.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 86.60% 93.40%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 84.54% 98.75%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 84.44% 95.83%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 84.35% 96.77%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.94% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.80% 95.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.41% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.25% 92.94%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.87% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 82.73% 83.82%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.65% 99.23%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.49% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.91% 97.14%
CHEMBL332 P03956 Matrix metalloproteinase-1 81.88% 94.50%
CHEMBL6175 Q9H3R0 Lysine-specific demethylase 4C 81.73% 96.69%

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 101091587
LOTUS LTS0088524
wikiData Q105299014