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Diaporthichalasin

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 78dfff18-046d-4901-9680-d48c8c947d8c
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,2S,5R,6R,7R,10R,12R,13R,16S,18S)-7-hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione
SMILES (Canonical) CC1CCC2C3C(C(=CC2(C1)C)C)C4(C=C(C(C5C4(C3=O)C(=O)NC5(CC6=CC=C(C=C6)O)O)C)C)C
SMILES (Isomeric) C[C@H]1CC[C@@H]2[C@@H]3[C@H](C(=C[C@]2(C1)C)C)[C@@]4(C=C([C@@H]([C@@H]5[C@@]4(C3=O)C(=O)N[C@]5(CC6=CC=C(C=C6)O)O)C)C)C
InChI InChI=1S/C32H41NO4/c1-17-7-12-23-24-25(19(3)14-29(23,5)13-17)30(6)15-18(2)20(4)26-31(37,16-21-8-10-22(34)11-9-21)33-28(36)32(26,30)27(24)35/h8-11,14-15,17,20,23-26,34,37H,7,12-13,16H2,1-6H3,(H,33,36)/t17-,20-,23+,24+,25-,26-,29+,30-,31+,32+/m0/s1
InChI Key AEKBQYOSHUYACR-LSRUSGMUSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C32H41NO4
Molecular Weight 503.70 g/mol
Exact Mass 503.30355879 g/mol
Topological Polar Surface Area (TPSA) 86.60 Ų
XlogP 5.40

Synonyms

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(1R,2S,5R,6R,7R,10R,12R,13R,16S,18S)-7-hydroxy-7-[(4-hydroxyphenyl)methyl]-2,4,5,16,18,20-hexamethyl-8-azapentacyclo[10.8.0.02,10.06,10.013,18]icosa-3,19-diene-9,11-dione
(1R,2S,5R,6R,7R,10R,12R,13R,16S,18S)-7-hydroxy-7-((4-hydroxyphenyl)methyl)-2,4,5,16,18,20-hexamethyl-8-azapentacyclo(10.8.0.02,10.06,10.013,18)icosa-3,19-diene-9,11-dione
RefChem:132705
SCHEMBL30904926
CHEBI:218126

2D Structure

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2D Structure of Diaporthichalasin

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 97.42% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.78% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.72% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.35% 97.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 93.26% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.25% 97.25%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.75% 95.89%
CHEMBL5103 Q969S8 Histone deacetylase 10 86.36% 90.08%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.80% 95.89%
CHEMBL4208 P20618 Proteasome component C5 85.41% 90.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 84.74% 85.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.31% 85.11%
CHEMBL4581 P52732 Kinesin-like protein 1 80.42% 93.18%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.22% 97.28%

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 16106517
LOTUS LTS0074985
wikiData Q104910109