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(2S)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

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 7b6a3a1e-bf4c-4206-a0ed-7631721d0a30
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
SMILES (Canonical) CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)CC(C(=O)NC(C(=O)NC4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
SMILES (Isomeric) CN1[C@@H](CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(=CN6)C[C@H](C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N[C@@H](C1=CC=C(C=C1)O)C(=O)O
InChI InChI=1S/C61H45Cl6N7O15/c1-74-44(56(82)73-49(61(87)88)25-4-7-32(75)8-5-25)12-24-2-9-33(10-3-24)89-45-22-27-13-35(51(45)77)26-6-11-34-31(23-68-42(34)20-26)21-43(69-59(85)50(76)30-18-40(66)54(80)41(67)19-30)55(81)70-47(28-14-36(62)52(78)37(63)15-28)57(83)71-46(27)58(84)72-48(60(74)86)29-16-38(64)53(79)39(65)17-29/h2-11,13-20,22-23,43-44,46-49,68,75,77-80H,12,21H2,1H3,(H,69,85)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t43-,44+,46-,47-,48-,49+/m1/s1
InChI Key JJGZGELTZPACID-OZJJKODVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C61H45Cl6N7O15
Molecular Weight 1328.80 g/mol
Exact Mass 1327.107530 g/mol
Topological Polar Surface Area (TPSA) 346.00 Ų
XlogP 9.80

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S)-2-[[(17R,20R,23R,26R,29S)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-18,21,24,27-tetraoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,14,31,34-decaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

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 99.56% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.29% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.92% 96.09%
CHEMBL242 Q92731 Estrogen receptor beta 96.25% 98.35%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 94.53% 85.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.78% 89.00%
CHEMBL217 P14416 Dopamine D2 receptor 93.35% 95.62%
CHEMBL4208 P20618 Proteasome component C5 92.58% 90.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 92.35% 90.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 91.46% 95.89%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 90.63% 96.39%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 90.22% 92.29%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.07% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.50% 86.33%
CHEMBL236 P41143 Delta opioid receptor 89.33% 99.35%
CHEMBL2492 P36544 Neuronal acetylcholine receptor protein alpha-7 subunit 88.94% 88.42%
CHEMBL4073 P09237 Matrix metalloproteinase 7 88.70% 97.56%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.72% 85.00%
CHEMBL3384 Q16512 Protein kinase N1 87.35% 80.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 87.14% 94.45%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.82% 100.00%
CHEMBL3837 P07711 Cathepsin L 86.77% 96.61%
CHEMBL220 P22303 Acetylcholinesterase 86.20% 94.45%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.16% 95.78%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.95% 94.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.53% 91.19%
CHEMBL213 P08588 Beta-1 adrenergic receptor 85.34% 95.56%
CHEMBL204 P00734 Thrombin 85.31% 96.01%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 84.70% 99.15%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 83.65% 97.31%
CHEMBL261 P00915 Carbonic anhydrase I 83.28% 96.76%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.84% 97.09%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.77% 89.62%
CHEMBL333 P08253 Matrix metalloproteinase-2 82.59% 96.31%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 82.39% 95.71%
CHEMBL5314 Q06418 Tyrosine-protein kinase receptor TYRO3 82.36% 96.00%
CHEMBL4422 O14842 Free fatty acid receptor 1 82.33% 93.33%
CHEMBL1944495 P28065 Proteasome subunit beta type-9 81.50% 97.50%
CHEMBL2083 P15090 Fatty acid binding protein adipocyte 81.16% 95.71%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.03% 93.40%
CHEMBL344 Q99705 Melanin-concentrating hormone receptor 1 80.15% 92.50%

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 122361493
LOTUS LTS0052578
wikiData Q105129654