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Fusarielin 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 7284b23c-49a8-4845-a80c-d5649a9b907b
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H40O5/c1-7-14(2)21-17(10-8-9-15(3)22(28)16(4)13-26)18-11-20(27)24(5,29)12-19(18)23-25(21,6)30-23/h7-10,16-23,26-29H,11-13H2,1-6H3/b10-8+,14-7+,15-9+/t16-,17-,18-,19+,20+,21-,22+,23-,24+,25+/m0/s1
InChI Key NJULGUREPHOGBR-RGIDNKBKSA-N
Popularity 5 references in papers

Physical and Chemical Properties

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Molecular Formula C25H40O5
Molecular Weight 420.60 g/mol
Exact Mass 420.28757437 g/mol
Topological Polar Surface Area (TPSA) 93.50 Ų
XlogP 2.90

Synonyms

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CHEMBL228495
(1aR,2R,3S,3aS,5R,6R,7aR,7bS)-2-[(E)-but-2-en-2-yl]-3-[(1E,3E,5S,6S)-5,7-dihydroxy-4,6-dimethylhepta-1,3-dienyl]-1a,6-dimethyl-2,3,3a,4,5,7,7a,7b-octahydronaphtho[1,2-b]oxirene-5,6-diol

2D Structure

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2D Structure of Fusarielin 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
CHEMBL4040 P28482 MAP kinase ERK2 98.66% 83.82%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.08% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 96.91% 97.79%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.58% 96.09%
CHEMBL226 P30542 Adenosine A1 receptor 92.19% 95.93%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 87.79% 91.11%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.08% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.02% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.65% 96.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.36% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 84.41% 95.89%
CHEMBL299 P17252 Protein kinase C alpha 84.15% 98.03%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.59% 98.75%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.21% 97.25%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.50% 91.24%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 82.02% 95.50%
CHEMBL268 P43235 Cathepsin K 81.61% 96.85%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.45% 92.88%

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 10432292
LOTUS LTS0083487
wikiData Q77383603