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CB-182130

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 62eb36d0-3b3e-42ca-8327-2f46f4181cbe
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (4R)-5-[[(2S)-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C72H108N16O27/c1-8-35(3)18-12-10-11-13-22-50(90)78-45(28-39-32-75-41-20-15-14-19-40(39)41)66(107)81-44(24-26-54(95)96)65(106)87-59(60(101)71(112)113)69(110)86-58-38(6)115-72(114)57(36(4)9-2)85-64(105)43(23-25-53(93)94)82-67(108)46(29-49(74)89)79-51(91)33-76-62(103)47(30-55(97)98)84-63(104)42(21-16-17-27-73)80-68(109)48(31-56(99)100)83-61(102)37(5)77-52(92)34-88(7)70(58)111/h14-15,19-20,32,35-38,42-48,57-60,75,101H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,89)(H,76,103)(H,77,92)(H,78,90)(H,79,91)(H,80,109)(H,81,107)(H,82,108)(H,83,102)(H,84,104)(H,85,105)(H,86,110)(H,87,106)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,112,113)/t35?,36?,37-,38+,42+,43?,44+,45-,46+,47-,48-,57-,58-,59-,60?/m0/s1
InChI Key QQFZPBYCPGSPQM-QFDKOERDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C72H108N16O27
Molecular Weight 1629.70 g/mol
Exact Mass 1628.75698223 g/mol
Topological Polar Surface Area (TPSA) 687.00 Ų
XlogP -4.30

Synonyms

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RefChem:124061
(4R)-4-(((1S)-1-(((3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-(butan-2-yl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-((C-hydroxycarbonimidoyl)methyl)-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl)-C-hydroxycarbonimidoyl)-2-carboxy-2-hydroxyethyl)-C-hydroxycarbonimidoyl)-4-(((2S)-1-hydroxy-2-((1-hydroxy-8-methyldecylidene)amino)-3-(1H-indol-3-yl)propylidene)amino)butanoate
(4R)-4-{[(1S)-1-{[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-3-(butan-2-yl)-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-5,8,11,14,17,20,23,26-octahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-24,28,31-trimethyl-2,29-dioxo-1-oxa-4,7,10,13,16,19,22,25,28-nonaazacyclohentriaconta-4,7,10,13,16,19,22,25-octaen-30-yl]-C-hydroxycarbonimidoyl}-2-carboxy-2-hydroxyethyl]-C-hydroxycarbonimidoyl}-4-{[(2S)-1-hydroxy-2-[(1-hydroxy-8-methyldecylidene)amino]-3-(1H-indol-3-yl)propylidene]amino}butanoate
(4R)-5-(((2S)-1-(((3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl)amino)-3-carboxy-3-hydroxy-1-oxopropan-2-yl)amino)-4-(((2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl)amino)-5-oxopentanoic acid
(4R)-5-[[(2S)-1-[[(3S,9R,15S,18R,21S,24S,30S,31R)-18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-3-carboxy-3-hydroxy-1-oxopropan-2-yl]amino]-4-[[(2S)-3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
CHEBI:203376

2D Structure

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2D Structure of CB-182130

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
CHEMBL2581 P07339 Cathepsin D 99.84% 98.95%
CHEMBL3837 P07711 Cathepsin L 99.76% 96.61%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.54% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 99.18% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.78% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.13% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 97.37% 99.17%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.25% 93.10%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.64% 95.56%
CHEMBL4296 Q15858 Sodium channel protein type IX alpha subunit 96.35% 96.11%
CHEMBL2094135 Q96BI3 Gamma-secretase 95.40% 98.05%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 93.81% 88.42%
CHEMBL1795139 Q8IU80 Transmembrane protease serine 6 93.31% 98.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 93.25% 96.90%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.16% 97.64%
CHEMBL2072 P35499 Sodium channel protein type IV alpha subunit 92.69% 92.32%
CHEMBL255 P29275 Adenosine A2b receptor 92.08% 98.59%
CHEMBL5103 Q969S8 Histone deacetylase 10 91.62% 90.08%
CHEMBL1907594 P30926 Neuronal acetylcholine receptor; alpha3/beta4 91.60% 97.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 91.60% 96.47%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 91.24% 93.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 90.92% 95.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.77% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 90.70% 97.14%
CHEMBL3192 Q9BY41 Histone deacetylase 8 90.33% 93.99%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 89.75% 99.23%
CHEMBL3310 Q96DB2 Histone deacetylase 11 89.74% 88.56%
CHEMBL2413 P32246 C-C chemokine receptor type 1 89.17% 89.50%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.90% 94.45%
CHEMBL213 P08588 Beta-1 adrenergic receptor 88.81% 95.56%
CHEMBL1255126 O15151 Protein Mdm4 88.71% 90.20%
CHEMBL1937 Q92769 Histone deacetylase 2 88.62% 94.75%
CHEMBL333 P08253 Matrix metalloproteinase-2 88.59% 96.31%
CHEMBL2069156 Q14145 Kelch-like ECH-associated protein 1 88.03% 82.38%
CHEMBL2096618 P11274 Bcr/Abl fusion protein 87.44% 85.83%
CHEMBL4071 P08311 Cathepsin G 86.96% 94.64%
CHEMBL1781 P11387 DNA topoisomerase I 86.72% 97.00%
CHEMBL4816 Q9Y243 Serine/threonine-protein kinase AKT3 86.54% 96.28%
CHEMBL4588 P22894 Matrix metalloproteinase 8 86.39% 94.66%
CHEMBL4101 P17612 cAMP-dependent protein kinase alpha-catalytic subunit 85.92% 82.86%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.62% 89.62%
CHEMBL4581 P52732 Kinesin-like protein 1 84.81% 93.18%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.54% 89.00%
CHEMBL1949 P62937 Cyclophilin A 84.11% 98.57%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.99% 100.00%
CHEMBL220 P22303 Acetylcholinesterase 83.95% 94.45%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 83.47% 91.81%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.33% 86.33%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.24% 95.50%
CHEMBL2431 P31751 Serine/threonine-protein kinase AKT2 82.88% 98.33%
CHEMBL4227 P25090 Lipoxin A4 receptor 82.78% 100.00%
CHEMBL221 P23219 Cyclooxygenase-1 82.66% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.39% 95.89%
CHEMBL325 Q13547 Histone deacetylase 1 81.93% 95.92%
CHEMBL2514 O95665 Neurotensin receptor 2 80.70% 100.00%
CHEMBL5805 Q9NR97 Toll-like receptor 8 80.05% 96.25%

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 139584873
LOTUS LTS0038889
wikiData Q77377267