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Phomacin 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 4f75d60d-477a-4d71-8193-d8e2dfa31a29
Taxonomy Organoheterocyclic compounds > Isoindoles and derivatives > Isoindolines > Isoindolones
IUPAC Name (1R,4Z,6S,8S,10E,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C25H37NO5/c1-14(2)8-21-23-17(5)16(4)11-19-10-15(3)9-18(13-27)12-20(28)6-7-22(29)31-25(19,23)24(30)26-21/h6-7,10-11,14,17-21,23,27-28H,8-9,12-13H2,1-5H3,(H,26,30)/b7-6-,15-10+/t17-,18+,19+,20-,21+,23+,25-/m1/s1
InChI Key IXONDWQZWWLZDF-ZCMVJGEESA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C25H37NO5
Molecular Weight 431.60 g/mol
Exact Mass 431.26717328 g/mol
Topological Polar Surface Area (TPSA) 95.90 Ų
XlogP 2.70

Synonyms

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CHEBI:66747
(3Z,5S,7S,9E,10aS,13S,13aS,14S,16aR)-5-hydroxy-7-(hydroxymethyl)-9,12,13-trimethyl-14-(2-methylpropyl)-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino[2,3-d]isoindole-2,16(5H)-dione
(1R,4Z,6S,8S,10E,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo[10.7.0.01,16]nonadeca-4,10,13-triene-3,19-dione
(1R,4E,6S,8S,11E,13S,16S,18S)-6-hydroxy-8-(hydroxymethyl)-11,15,16-trimethyl-18-(2-methylpropyl)-2-oxa-19-azatricyclo(11.7.0.01,17)icosa-4,11,14-triene-3,20-dione
(1R,4E,6S,8S,11E,13S,16S,18S)-6-hydroxy-8-(hydroxymethyl)-11,15,16-trimethyl-18-(2-methylpropyl)-2-oxa-19-azatricyclo[11.7.0.01,17]icosa-4,11,14-triene-3,20-dione
(1R,4Z,6S,8S,10E,12S,15S,16S,17S)-6-hydroxy-8-(hydroxymethyl)-10,14,15-trimethyl-17-(2-methylpropyl)-2-oxa-18-azatricyclo(10.7.0.01,16)nonadeca-4,10,13-triene-3,19-dione
(3Z,5S,7S,9E,10aS,13S,13aS,14S,16aR)-5-hydroxy-7-(hydroxymethyl)-9,12,13-trimethyl-14-(2-methylpropyl)-6,7,8,10a,13,13a,14,15-octahydro-2H-oxacyclododecino(2,3-d)isoindole-2,16(5H)-dione
RefChem:173216
187847-11-6
Q27135371

2D Structure

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2D Structure of Phomacin 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
CHEMBL2581 P07339 Cathepsin D 98.51% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.36% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.33% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 96.07% 97.09%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.03% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.90% 85.14%
CHEMBL2996 Q05655 Protein kinase C delta 94.76% 97.79%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.47% 95.56%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 91.93% 90.71%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.35% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.04% 93.56%
CHEMBL299 P17252 Protein kinase C alpha 85.48% 98.03%
CHEMBL218 P21554 Cannabinoid CB1 receptor 84.86% 96.61%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.31% 96.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.25% 89.00%
CHEMBL5103 Q969S8 Histone deacetylase 10 82.18% 90.08%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.94% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.84% 100.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.81% 96.90%

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 10622584
LOTUS LTS0085978
wikiData Q27135371