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Geldanamycin 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 8a4a64fe-b1f8-4fa7-9051-1a833d9d37f3
Taxonomy Organic acids and derivatives > Vinylogous acids
IUPAC Name [(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H40N2O10/c1-14-11-18-23(33)21(24(34)25(35)27(18)40-7)31-28(36)15(2)9-8-10-19(38-5)26(41-29(30)37)17(4)13-16(3)22(32)20(12-14)39-6/h8-10,13-14,16,19-20,22,26,32-33H,11-12H2,1-7H3,(H2,30,37)(H,31,36)/b10-8-,15-9+,17-13+/t14-,16+,19+,20+,22-,26+/m1/s1
InChI Key OQBUJSRQWFJMKD-NALWTGAJSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H40N2O10
Molecular Weight 576.60 g/mol
Exact Mass 576.26829548 g/mol
Topological Polar Surface Area (TPSA) 184.00 Ų
XlogP 1.20

Synonyms

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[(4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18-pentaen-9-yl] carbamate
((4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,22-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3,20,21-trioxo-2-azabicyclo(16.3.1)docosa-1(22),4,6,10,18-pentaen-9-yl) carbamate
RefChem:142824
SCHEMBL30428275
CHEBI:219441

2D Structure

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2D Structure of Geldanamycin 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.82% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.50% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.71% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 94.47% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.98% 85.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.31% 94.45%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 91.82% 96.77%
CHEMBL241 Q14432 Phosphodiesterase 3A 91.63% 92.94%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.96% 99.23%
CHEMBL2581 P07339 Cathepsin D 89.08% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.33% 97.33%
CHEMBL2535 P11166 Glucose transporter 87.57% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.30% 97.25%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 84.59% 93.03%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.00% 91.07%
CHEMBL221 P23219 Cyclooxygenase-1 82.90% 90.17%
CHEMBL1821 P08173 Muscarinic acetylcholine receptor M4 81.18% 94.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.83% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 80.75% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.44% 91.19%

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 139591495
LOTUS LTS0207512
wikiData Q105196700