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Stachybotrysin B

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 16e1a87b-b837-4e70-884e-17762419ad62
Taxonomy Organoheterocyclic compounds > Benzofurans
IUPAC Name [(2R,4aS,5R,6R,8aS)-7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H34O6/c1-14-6-7-20-23(3,4)21(30-15(2)28)8-9-24(20,5)25(14)11-17-19(29)10-16(12-26)18(13-27)22(17)31-25/h10,13-14,20-21,26,29H,6-9,11-12H2,1-5H3/t14-,20+,21-,24+,25-/m1/s1
InChI Key QQTZGKRXYRFKIF-UKDHAUJISA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H34O6
Molecular Weight 430.50 g/mol
Exact Mass 430.23553880 g/mol
Topological Polar Surface Area (TPSA) 93.10 Ų
XlogP 4.00

Synonyms

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2098376-42-0
[(2R,4aS,5R,6R,8aS)-7'-formyl-4'-hydroxy-6'-(hydroxymethyl)-1,1,4a,6-tetramethylspiro[3,4,6,7,8,8a-hexahydro-2H-naphthalene-5,2'-3H-1-benzofuran]-2-yl] acetate
(1'R,2'R,4'aS,6'R,8'aS)-6'-(acetyloxy)-3',4',4'a,5',6',7',8',8'a-octahydro-4-hydroxy-6-(hydroxymethyl)-2',5',5',8'a-tetramethyl-spiro[benzofuran-2(3H),1'(2'H)-naphthalene]-7-carboxaldehyde
CHEMBL4213405
HY-N8334
AKOS040755835
CS-0143232
(2R,2'R,4a'S,6'R,8a'S)-7-formyl-4-hydroxy-6-(hydroxymethyl)-2',5',5',8a'-tetramethyl-3',4',4a',5',6',7',8',8a'-octahydro-2'H,3H-spiro[benzofuran-2,1'-naphthalen]-6'-yl acetate

2D Structure

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2D Structure of Stachybotrysin B

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 99.11% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.30% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.13% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.46% 94.45%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL1163101 O75460 Serine/threonine-protein kinase/endoribonuclease IRE1 89.82% 98.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.80% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 87.53% 91.19%
CHEMBL241 Q14432 Phosphodiesterase 3A 87.23% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.68% 94.80%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.61% 92.62%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.51% 100.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.67% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.39% 97.09%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 83.36% 95.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.44% 99.17%
CHEMBL3922 P50579 Methionine aminopeptidase 2 80.03% 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 132487910
LOTUS LTS0076024
wikiData Q105226042