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Odoamide

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 752e45f3-9de7-47c6-918b-f2495423c267
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-[(2S)-pentan-2-yl]-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
SMILES (Canonical) CCCC(C)C1C(C(CC=C(C(=O)OC(C(=O)NC(C(=O)N(C(C(=O)N(CC(=O)NC(C(=O)N(C(C(=O)O1)C)C)C(C)CC)C)CC2=CC=CC=C2)C)C)C(C)CC)C)O)C
SMILES (Isomeric) CCC[C@H](C)[C@@H]1[C@H]([C@H](C/C=C(/C(=O)O[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C)C)[C@@H](C)CC)C)CC2=CC=CC=C2)C)C)[C@@H](C)CC)\C)O)C
InChI InChI=1S/C46H73N5O10/c1-14-20-29(6)39-31(8)36(52)24-23-30(7)45(58)61-40(28(5)16-3)41(54)47-32(9)42(55)51(13)35(25-34-21-18-17-19-22-34)43(56)49(11)26-37(53)48-38(27(4)15-2)44(57)50(12)33(10)46(59)60-39/h17-19,21-23,27-29,31-33,35-36,38-40,52H,14-16,20,24-26H2,1-13H3,(H,47,54)(H,48,53)/b30-23+/t27-,28-,29-,31-,32-,33-,35+,36-,38-,39+,40+/m0/s1
InChI Key YJQOYCXXISGMIG-LVAZOHBQSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C46H73N5O10
Molecular Weight 856.10 g/mol
Exact Mass 855.53574354 g/mol
Topological Polar Surface Area (TPSA) 192.00 Ų
XlogP 7.00

Synonyms

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CHEMBL4173882

2D Structure

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2D Structure of Odoamide

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 99.70% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.58% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 97.65% 90.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.28% 95.56%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.44% 93.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 91.76% 85.14%
CHEMBL1949 P62937 Cyclophilin A 89.43% 98.57%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.87% 94.45%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 88.63% 97.64%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.48% 93.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.32% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 87.72% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.67% 95.50%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.37% 90.71%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 85.55% 85.94%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 85.12% 96.47%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.38% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.71% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 80.97% 93.99%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.38% 91.71%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.16% 90.08%

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 139590176
LOTUS LTS0186678
wikiData Q105349401