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(3R,6S,9R,15R,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone

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 b45a8b81-1c80-4ffc-8064-badb99ae1753
Taxonomy Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
IUPAC Name (3R,6S,9R,15R,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C40H47N5O9/c1-24(2)18-19-53-31-16-12-29(13-17-31)21-33-40(52)54-34(22-27-8-6-5-7-9-27)39(51)43-25(3)36(48)41-23-35(47)44-32(20-28-10-14-30(46)15-11-28)38(50)42-26(4)37(49)45-33/h5-18,25-26,32-34,46H,19-23H2,1-4H3,(H,41,48)(H,42,50)(H,43,51)(H,44,47)(H,45,49)/t25-,26+,32-,33-,34+/m1/s1
InChI Key JNXJCUUDHZAFNN-ZDFVXELDSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C40H47N5O9
Molecular Weight 741.80 g/mol
Exact Mass 741.33737809 g/mol
Topological Polar Surface Area (TPSA) 201.00 Ų
XlogP 4.50

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3R,6S,9R,15R,18S)-18-benzyl-9-[(4-hydroxyphenyl)methyl]-6,15-dimethyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-1-oxa-4,7,10,13,16-pentazacyclooctadecane-2,5,8,11,14,17-hexone

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
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 97.47% 93.10%
CHEMBL2581 P07339 Cathepsin D 97.39% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.24% 91.11%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 94.25% 91.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.60% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.58% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.56% 99.17%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.42% 92.67%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.02% 97.64%
CHEMBL3401 O75469 Pregnane X receptor 91.82% 94.73%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.57% 95.50%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.22% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.17% 94.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.03% 85.14%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.92% 95.89%
CHEMBL226 P30542 Adenosine A1 receptor 88.18% 95.93%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.05% 97.09%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 87.32% 94.62%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 87.24% 95.89%
CHEMBL1951 P21397 Monoamine oxidase A 86.92% 91.49%
CHEMBL4208 P20618 Proteasome component C5 86.46% 90.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.91% 94.45%
CHEMBL2535 P11166 Glucose transporter 84.80% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.32% 93.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.11% 90.08%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 162878687
LOTUS LTS0081488
wikiData Q105132172