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(2S,5S)-4-[2-(19,26-dihydroxy-15-methoxy-7-methyl-3,5,10,17,24-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),19,21,25-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic 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 7a08be6a-d722-4321-aba7-dad73eeb38de
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (2S,5S)-4-[2-(19,26-dihydroxy-15-methoxy-7-methyl-3,5,10,17,24-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),19,21,25-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic acid
SMILES (Canonical) CC1C(=O)NC(CN1C(=O)CN2C(=CC3=C(C2=O)C(=O)C4=C(C3=O)C=CC5=C4C(=C6C(=C5OC)C(=O)C7=C(C6=O)C=CC=C7O)O)C)C(=O)O
SMILES (Isomeric) C[C@H]1C(=O)N[C@@H](CN1C(=O)CN2C(=CC3=C(C2=O)C(=O)C4=C(C3=O)C=CC5=C4C(=C6C(=C5OC)C(=O)C7=C(C6=O)C=CC=C7O)O)C)C(=O)O
InChI InChI=1S/C35H25N3O12/c1-12-9-17-24(34(47)37(12)11-20(40)38-10-18(35(48)49)36-33(46)13(38)2)30(44)22-15(27(17)41)7-8-16-23(22)31(45)25-26(32(16)50-3)29(43)21-14(28(25)42)5-4-6-19(21)39/h4-9,13,18,39,45H,10-11H2,1-3H3,(H,36,46)(H,48,49)/t13-,18-/m0/s1
InChI Key PVZIGNWAAPZOSS-UGSOOPFHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C35H25N3O12
Molecular Weight 679.60 g/mol
Exact Mass 679.14382324 g/mol
Topological Polar Surface Area (TPSA) 225.00 Ų
XlogP 2.90

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (2S,5S)-4-[2-(19,26-dihydroxy-15-methoxy-7-methyl-3,5,10,17,24-pentaoxo-6-azahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),4(9),7,12,15,18(23),19,21,25-decaen-6-yl)acetyl]-5-methyl-6-oxopiperazine-2-carboxylic 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 98.49% 98.95%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.19% 93.99%
CHEMBL1293249 Q13887 Kruppel-like factor 5 97.50% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.64% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.22% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.44% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 94.51% 94.75%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.92% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.59% 99.23%
CHEMBL4302 P08183 P-glycoprotein 1 92.35% 92.98%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.05% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.56% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.41% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.15% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.90% 89.00%
CHEMBL241 Q14432 Phosphodiesterase 3A 85.60% 92.94%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 85.17% 100.00%
CHEMBL2535 P11166 Glucose transporter 84.79% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.29% 90.71%
CHEMBL340 P08684 Cytochrome P450 3A4 82.62% 91.19%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 81.93% 94.45%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 80.70% 92.68%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 80.36% 97.33%

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 10484684
LOTUS LTS0085206
wikiData Q105215682