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Ulongapeptin

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 3ecbd68f-0120-428a-86bb-3ef04824fa87
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (2S,5S,8S,11R,14R,17S,20S,21S)-14-benzyl-2,4,10,13,21-pentamethyl-20-pent-4-ynyl-5,8,11,17-tetra(propan-2-yl)-1-oxa-4,7,10,13,16,19-hexazacyclodocosane-3,6,9,12,15,18,22-heptone
SMILES (Canonical) CC1C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(N(C(=O)C(OC1=O)C)C)C(C)C)C(C)C)C)C(C)C)C)CC2=CC=CC=C2)C(C)C)CCCC#C
SMILES (Isomeric) C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H](N(C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](OC1=O)C)C)C(C)C)C(C)C)C)C(C)C)C)CC2=CC=CC=C2)C(C)C)CCCC#C
InChI InChI=1S/C44H68N6O8/c1-15-16-18-23-32-29(10)44(57)58-30(11)41(54)49(13)36(27(6)7)40(53)47-35(26(4)5)42(55)50(14)37(28(8)9)43(56)48(12)33(24-31-21-19-17-20-22-31)38(51)46-34(25(2)3)39(52)45-32/h1,17,19-22,25-30,32-37H,16,18,23-24H2,2-14H3,(H,45,52)(H,46,51)(H,47,53)/t29-,30-,32-,33+,34-,35-,36-,37+/m0/s1
InChI Key KLTWAAGRSKZRSM-OLLKMYFESA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C44H68N6O8
Molecular Weight 809.00 g/mol
Exact Mass 808.50986315 g/mol
Topological Polar Surface Area (TPSA) 175.00 Ų
XlogP 6.20

Synonyms

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CHEMBL526375
SCHEMBL16432050

2D Structure

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2D Structure of Ulongapeptin

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 99.69% 98.95%
CHEMBL4072 P07858 Cathepsin B 97.94% 93.67%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.48% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.36% 95.56%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.14% 85.14%
CHEMBL1949 P62937 Cyclophilin A 93.69% 98.57%
CHEMBL1978 P11511 Cytochrome P450 19A1 93.09% 91.76%
CHEMBL2996 Q05655 Protein kinase C delta 91.05% 97.79%
CHEMBL5103 Q969S8 Histone deacetylase 10 90.37% 90.08%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 87.34% 89.67%
CHEMBL221 P23219 Cyclooxygenase-1 86.61% 90.17%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 85.15% 93.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.11% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 84.06% 94.73%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 83.83% 97.64%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.63% 97.25%
CHEMBL3227 P41594 Metabotropic glutamate receptor 5 81.66% 96.42%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.61% 99.23%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.33% 90.71%

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 10974841
LOTUS LTS0235154
wikiData Q105142815