Reblastatin

Details

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Internal ID 62666dfd-9512-4b90-becd-411bd1d61461
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name [(4E,8S,9S,10E,12S,13R,14S,16R)-13,20-dihydroxy-8,14,19-trimethoxy-4,10,12,16-tetramethyl-3-oxo-2-azabicyclo[16.3.1]docosa-1(22),4,10,18,20-pentaen-9-yl] carbamate
SMILES (Canonical) CC1CC(C(C(C=C(C(C(CCC=C(C(=O)NC2=CC(=C(C(=C2)O)OC)C1)C)OC)OC(=O)N)C)C)O)OC
SMILES (Isomeric) C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](CC/C=C(/C(=O)NC2=CC(=C(C(=C2)O)OC)C1)\C)OC)OC(=O)N)\C)C)O)OC
InChI InChI=1S/C29H44N2O8/c1-16-11-20-14-21(15-22(32)27(20)38-7)31-28(34)17(2)9-8-10-23(36-5)26(39-29(30)35)19(4)13-18(3)25(33)24(12-16)37-6/h9,13-16,18,23-26,32-33H,8,10-12H2,1-7H3,(H2,30,35)(H,31,34)/b17-9+,19-13+/t16-,18+,23+,24+,25-,26+/m1/s1
InChI Key VFJOOSVDHSUNKR-DQJDZTSCSA-N
Popularity 11 references in papers

Physical and Chemical Properties

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Molecular Formula C29H44N2O8
Molecular Weight 548.70 g/mol
Exact Mass 548.30976637 g/mol
Topological Polar Surface Area (TPSA) 150.00 Ų
XlogP 3.20

Synonyms

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CHEMBL267792
SCHEMBL13009052
BDBM50542414

2D Structure

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2D Structure of Reblastatin

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
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 5 nM
IC50
via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.76% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.20% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 97.86% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.80% 97.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 95.66% 92.94%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.69% 85.14%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 93.85% 91.03%
CHEMBL2581 P07339 Cathepsin D 92.92% 98.95%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 92.38% 93.03%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.15% 95.56%
CHEMBL213 P08588 Beta-1 adrenergic receptor 91.14% 95.56%
CHEMBL340 P08684 Cytochrome P450 3A4 90.88% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.70% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.47% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.33% 97.21%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 89.19% 97.53%
CHEMBL204 P00734 Thrombin 88.94% 96.01%
CHEMBL2535 P11166 Glucose transporter 88.87% 98.75%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 88.87% 96.77%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.46% 86.33%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.28% 95.89%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.17% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.09% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 86.07% 95.62%
CHEMBL1937 Q92769 Histone deacetylase 2 85.60% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.31% 100.00%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.22% 94.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 85.16% 91.07%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.10% 97.25%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 83.22% 83.65%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.58% 85.11%
CHEMBL4581 P52732 Kinesin-like protein 1 82.53% 93.18%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.10% 99.23%
CHEMBL1902 P62942 FK506-binding protein 1A 80.78% 97.05%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 80.31% 94.80%

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 9807556
LOTUS LTS0093676
wikiData Q44271895