PlantaeDB Logo
Login Sign-up

Penicilindole 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

Top
Internal ID e2bfd05d-f1bc-4505-b4ce-e1b35d1f0e02
Taxonomy Organoheterocyclic compounds > Naphthofurans
IUPAC Name (2S,3aS,6R,6aS,9R,10S,10aS)-10-(1H-indol-3-ylmethyl)-6,6a,9-trimethyl-2-(2-methylprop-1-enyl)-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-ol
SMILES (Canonical) CC1CCC2C3(C1(CCC(C3CC4=CNC5=CC=CC=C54)(C)O)C)CC(O2)C=C(C)C
SMILES (Isomeric) C[C@@H]1CC[C@H]2[C@@]3([C@]1(CC[C@@]([C@H]3CC4=CNC5=CC=CC=C54)(C)O)C)C[C@H](O2)C=C(C)C
InChI InChI=1S/C28H39NO2/c1-18(2)14-21-16-28-24(15-20-17-29-23-9-7-6-8-22(20)23)27(5,30)13-12-26(28,4)19(3)10-11-25(28)31-21/h6-9,14,17,19,21,24-25,29-30H,10-13,15-16H2,1-5H3/t19-,21-,24-,25+,26+,27-,28-/m1/s1
InChI Key XHGDWOIUBXSXIP-JTACFZARSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H39NO2
Molecular Weight 421.60 g/mol
Exact Mass 421.298079487 g/mol
Topological Polar Surface Area (TPSA) 45.20 Ų
XlogP 6.30

Synonyms

Top
(2S,3aS,6R,6aS,9R,10S,10aS)-10-(1H-indol-3-ylmethyl)-6,6a,9-trimethyl-2-(2-methylprop-1-enyl)-2,3a,4,5,6,7,8,10-octahydro-1H-benzo(d)(1)benzofuran-9-ol
(2S,3aS,6R,6aS,9R,10S,10aS)-10-(1H-indol-3-ylmethyl)-6,6a,9-trimethyl-2-(2-methylprop-1-enyl)-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-ol
RefChem:170875
CHEBI:209240
(2S,3aS,6R,6aS,9R,10S,10aS)-10-(1H-indol-3-ylmethyl)-6,6a,9-trimethyl-2-(2-methylprop-1-enyl)-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzouran-9-ol

2D Structure

Top
2D Structure of Penicilindole C

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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 99.71% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.49% 96.09%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 93.58% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.54% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.39% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.46% 98.95%
CHEMBL3310 Q96DB2 Histone deacetylase 11 92.23% 88.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.14% 89.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 91.88% 93.99%
CHEMBL2996 Q05655 Protein kinase C delta 90.80% 97.79%
CHEMBL1937 Q92769 Histone deacetylase 2 89.28% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.97% 100.00%
CHEMBL1951 P21397 Monoamine oxidase A 86.04% 91.49%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 85.77% 96.39%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.72% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.19% 94.45%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.45% 89.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.84% 95.89%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.86% 91.71%
CHEMBL2959 Q08881 Tyrosine-protein kinase ITK/TSK 81.59% 95.00%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 81.15% 89.44%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.89% 86.33%
CHEMBL240 Q12809 HERG 80.23% 89.76%
CHEMBL1914 P06276 Butyrylcholinesterase 80.15% 95.00%
CHEMBL213 P08588 Beta-1 adrenergic receptor 80.01% 95.56%

Plants that contains it

Top
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

Top
PubChem 139589955
LOTUS LTS0128767
wikiData Q105328093