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N-[(3S,7Z,9Z,12R,16S,19S)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methylidene]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide

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 4e078d6e-0eba-405b-99fa-d10029e6472d
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name N-[(3S,7Z,9Z,12R,16S,19S)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methylidene]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C36H43N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,18,21,26-29,47H,4-5,8-9,16-17,19-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12-,24-18-/t26-,27+,28-,29-/m0/s1
InChI Key HMUQNDMDPBLLAI-WEOMGAEASA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C36H43N9O8
Molecular Weight 729.80 g/mol
Exact Mass 729.32345936 g/mol
Topological Polar Surface Area (TPSA) 268.00 Ų
XlogP -0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of N-[(3S,7Z,9Z,12R,16S,19S)-12-benzyl-16-[3-(diaminomethylideneamino)propyl]-9-[(4-hydroxyphenyl)methylidene]-2,6,11,14,15,18-hexaoxo-1,5,10,13,17-pentazabicyclo[17.3.0]docos-7-en-3-yl]formamide

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.40% 91.11%
CHEMBL204 P00734 Thrombin 99.37% 96.01%
CHEMBL2581 P07339 Cathepsin D 98.85% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 98.66% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.37% 96.09%
CHEMBL1902 P62942 FK506-binding protein 1A 95.02% 97.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.11% 95.56%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.98% 97.64%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.48% 85.14%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 93.40% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 93.08% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.72% 97.09%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 91.13% 90.93%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.72% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 90.67% 93.03%
CHEMBL3038469 P24941 CDK2/Cyclin A 87.99% 91.38%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 87.25% 90.71%
CHEMBL4979 P13866 Sodium/glucose cotransporter 1 86.47% 98.24%
CHEMBL226 P30542 Adenosine A1 receptor 83.54% 95.93%
CHEMBL4208 P20618 Proteasome component C5 82.16% 90.00%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 82.10% 94.62%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.86% 92.88%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.53% 91.71%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 81.20% 95.83%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.35% 99.17%

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 101262666
LOTUS LTS0201698
wikiData Q105030694