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Bionectin C

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 149f04d2-29b0-443a-9139-de2f34c4c0dc
Taxonomy Organoheterocyclic compounds > Indoles and derivatives > Pyrroloindoles
IUPAC Name (1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILES (Canonical) CN1C(C(=O)N2C3C(C(C2(C1=O)SC)O)(C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)SC
SMILES (Isomeric) CN1[C@H](C(=O)N2[C@@H]3[C@]([C@@H]([C@@]2(C1=O)SC)O)(C4=CC=CC=C4N3)C5=CNC6=CC=CC=C65)SC
InChI InChI=1S/C24H24N4O3S2/c1-27-19(32-2)18(29)28-21-23(14-9-5-7-11-17(14)26-21,20(30)24(28,33-3)22(27)31)15-12-25-16-10-6-4-8-13(15)16/h4-12,19-21,25-26,30H,1-3H3/t19-,20-,21+,23+,24-/m0/s1
InChI Key JRTACGAFPBCZMH-OSGAQNHASA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C24H24N4O3S2
Molecular Weight 480.60 g/mol
Exact Mass 480.12898299 g/mol
Topological Polar Surface Area (TPSA) 139.00 Ų
XlogP 3.10

Synonyms

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(1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
(1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulfanyl)-2,5,16-triazatetracyclo(7.7.0.02,7.010,15)hexadeca-10,12,14-triene-3,6-dione
RefChem:119858
CHEMBL518869
SCHEMBL15791203
CHEBI:204151
(1R,4S,7S,8S,9R)-8-hydroxy-9-(1H-indol-3-yl)-5-methyl-4,7-bis(methylsulanyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

2D Structure

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2D Structure of Bionectin C

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 98.30% 98.95%
CHEMBL1914 P06276 Butyrylcholinesterase 97.34% 95.00%
CHEMBL1937 Q92769 Histone deacetylase 2 96.38% 94.75%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 96.28% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.78% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.68% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.20% 95.56%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.39% 90.08%
CHEMBL255 P29275 Adenosine A2b receptor 92.32% 98.59%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.27% 88.56%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 89.80% 96.39%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.53% 94.00%
CHEMBL4208 P20618 Proteasome component C5 84.90% 90.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.47% 89.00%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 82.45% 97.64%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 82.12% 89.44%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 80.49% 94.62%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 80.21% 92.67%

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 16099561
LOTUS LTS0092611
wikiData Q77384190