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Rifamycinoside B

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 bc713afc-ce5c-4204-a55b-b65ccc7d7acc
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
IUPAC Name (8S,11S,12S,13S,14R,15R,16R,17S,18S,19E,21E)-2,13,15,17-tetrahydroxy-3,8,12,14,16,18,22-heptamethyl-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-7,30-dioxa-24-azatetracyclo[23.3.1.18,11.05,28]triaconta-1(28),2,4,19,21,25-hexaene-6,23,27,29-tetrone
SMILES (Canonical) CC1C=CC=C(C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C(=C3C(=O)OC4(CCC(O4)C(C(C(C(C(C1O)C)O)C)O)C)C)OC5C(C(C(C(O5)C)O)O)O)C)O)C
SMILES (Isomeric) C[C@H]1/C=C/C=C(/C(=O)NC2=CC(=O)C3=C(C2=O)C(=C(C(=C3C(=O)O[C@]4(CC[C@H](O4)[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)O)C)C)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C)O)\C
InChI InChI=1S/C40H53NO15/c1-15-10-9-11-16(2)37(51)41-22-14-23(42)25-26(33(22)48)31(46)20(6)36(54-39-35(50)34(49)32(47)21(7)53-39)27(25)38(52)56-40(8)13-12-24(55-40)17(3)29(44)19(5)30(45)18(4)28(15)43/h9-11,14-15,17-19,21,24,28-30,32,34-35,39,43-47,49-50H,12-13H2,1-8H3,(H,41,51)/b10-9+,16-11+/t15-,17+,18+,19-,21-,24-,28-,29+,30+,32-,34+,35+,39-,40-/m0/s1
InChI Key WELZFORFRLYQLJ-YYNBBNTOSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C40H53NO15
Molecular Weight 787.80 g/mol
Exact Mass 787.34151998 g/mol
Topological Polar Surface Area (TPSA) 259.00 Ų
XlogP 2.40

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Rifamycinoside B

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 99.26% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.98% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.87% 89.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.68% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.57% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.78% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.25% 94.45%
CHEMBL1937 Q92769 Histone deacetylase 2 92.10% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.06% 94.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.71% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.54% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 88.81% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.91% 93.03%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.54% 95.89%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.29% 96.38%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.31% 100.00%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.19% 91.71%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.96% 92.94%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 82.73% 96.21%
CHEMBL4208 P20618 Proteasome component C5 82.73% 90.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.23% 96.77%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 81.88% 91.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 81.74% 91.38%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.50% 97.33%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.25% 95.71%

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 146683149
LOTUS LTS0221208
wikiData Q105303130