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Stambomycin 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 5ca28338-50cb-4593-8568-1abd78d0696d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Aminosaccharides > Aminoglycosides
IUPAC Name (6Z,30Z,42Z,44Z)-50-[(2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo[46.3.1]dopentaconta-6,30,42,44-tetraen-3-one
SMILES (Canonical) CC1CCC(C(C(CCCC(CC(C=CC(OC(=O)CC2(C(C(CC(O2)C(C(C(=CC=CCC(C(C(CCCC(CC(C(=CC(C(C(CCC(CC(CC1O)O)O)O)O)CCCCC(C)C)C)O)O)O)C)O)C)O)C)OC3C(C(C(C(O3)C)O)N(C)C)O)C)O)C)O)O)O)C)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2CC3C(C(/C(=C\C=C/CC(C(C(CCCC(CC(/C(=C\C(C(C(CCC(CC(CC(C(CCC(C(C(CCCC(CC(/C=C\C(OC(=O)CC(C2C)(O3)O)C)O)O)O)C)O)C)O)O)O)O)O)CCCCC(C)C)/C)O)O)O)C)O)/C)O)C)O)N(C)C)O
InChI InChI=1S/C73H133NO22/c1-41(2)20-14-16-22-51-34-44(5)63(86)37-53(76)24-19-27-58(81)46(7)57(80)25-17-15-21-43(4)68(88)48(9)64-39-65(95-72-71(91)67(74(12)13)69(89)50(11)94-72)49(10)73(92,96-64)40-66(87)93-45(6)29-30-54(77)35-52(75)23-18-26-59(82)47(8)60(83)32-28-42(3)62(85)38-56(79)36-55(78)31-33-61(84)70(51)90/h15,17,21,29-30,34,41-42,45-65,67-72,75-86,88-92H,14,16,18-20,22-28,31-33,35-40H2,1-13H3/b17-15-,30-29-,43-21-,44-34-/t42?,45?,46?,47?,48?,49?,50-,51?,52?,53?,54?,55?,56?,57?,58?,59?,60?,61?,62?,63?,64?,65?,67+,68?,69-,70?,71-,72+,73?/m1/s1
InChI Key KDNCTFOFNDNJHH-ABQAGJPASA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C73H133NO22
Molecular Weight 1376.80 g/mol
Exact Mass 1375.93192487 g/mol
Topological Polar Surface Area (TPSA) 401.00 Ų
XlogP 4.80

Synonyms

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RefChem:932175
(6Z,30Z,42Z,44Z)-50-((2R,3R,4S,5S,6R)-4-(dimethylamino)-3,5-dihydroxy-6-methyloxan-2-yl)oxy-1,8,10,14,16,20,22,24,27,28,32,34,38,40,46-pentadecahydroxy-5,15,19,31,39,45,47,51-octamethyl-29-(5-methylhexyl)-4,52-dioxabicyclo(46.3.1)dopentaconta-6,30,42,44-tetraen-3-one

2D Structure

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2D Structure of Stambomycin 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
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 98.77% 96.77%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.40% 91.11%
CHEMBL226 P30542 Adenosine A1 receptor 95.26% 95.93%
CHEMBL2581 P07339 Cathepsin D 94.96% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.85% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.42% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.85% 97.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 92.72% 93.56%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.40% 98.75%
CHEMBL3401 O75469 Pregnane X receptor 91.76% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.54% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.46% 90.08%
CHEMBL240 Q12809 HERG 91.27% 89.76%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 91.22% 96.38%
CHEMBL3837 P07711 Cathepsin L 90.52% 96.61%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 89.77% 96.90%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 89.18% 89.67%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 88.61% 100.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 88.61% 91.07%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.54% 95.89%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.89% 95.89%
CHEMBL1871 P10275 Androgen Receptor 86.86% 96.43%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 85.64% 92.50%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 85.08% 91.03%
CHEMBL1937 Q92769 Histone deacetylase 2 85.02% 94.75%
CHEMBL204 P00734 Thrombin 83.47% 96.01%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.45% 100.00%
CHEMBL230 P35354 Cyclooxygenase-2 83.35% 89.63%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.29% 96.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.94% 95.71%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 82.76% 97.33%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.99% 95.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 81.28% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.18% 89.00%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 80.88% 93.03%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.71% 86.33%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.51% 92.88%
CHEMBL340 P08684 Cytochrome P450 3A4 80.51% 91.19%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 80.39% 95.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.24% 90.71%
CHEMBL4835 P00338 L-lactate dehydrogenase A chain 80.15% 95.34%

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 102365382
LOTUS LTS0074239
wikiData Q105139241