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Phenalinolactone 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 6941a41f-0ba4-4da4-afc6-ed95400d268e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2R,4S,4aS,4bR,8R,8aR,10aS)-2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-furan-3-yl)-4-hydroxy-1-[[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H51NO12/c1-19-9-11-24-35(4,30(19)29-31(41)34(44)50-33(29)43)14-13-25-36(24,5)26(40)16-27(49-21(3)39)37(25,18-47-32(42)22-8-7-15-38-22)17-46-28-12-10-23(45-6)20(2)48-28/h7-9,15,20,23-28,30,33,38,40-41,43H,10-14,16-18H2,1-6H3/t20-,23+,24+,25-,26-,27+,28+,30-,33?,35+,36-,37?/m0/s1
InChI Key DBDCCWMIZZISRF-IFMDPMIPSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C37H51NO12
Molecular Weight 701.80 g/mol
Exact Mass 701.34112606 g/mol
Topological Polar Surface Area (TPSA) 183.00 Ų
XlogP 3.50

Synonyms

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RefChem:172588
CHEBI:203828
[(2R,4S,4aS,4bR,8R,8aR,10aS)-2-acetyloxy-8-(2,4-dihydroxy-5-oxo-2H-uran-3-yl)-4-hydroxy-1-[[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxymethyl]-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 1H-pyrrole-2-carboxylate

2D Structure

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2D Structure of Phenalinolactone 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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.11% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.10% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.31% 97.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.77% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.16% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.94% 94.45%
CHEMBL3922 P50579 Methionine aminopeptidase 2 93.76% 97.28%
CHEMBL2996 Q05655 Protein kinase C delta 92.60% 97.79%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.04% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.44% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 90.43% 94.75%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.01% 95.64%
CHEMBL1994 P08235 Mineralocorticoid receptor 86.36% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.78% 97.14%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 85.46% 88.84%
CHEMBL3830 Q2M2I8 Adaptor-associated kinase 85.44% 83.10%
CHEMBL5028 O14672 ADAM10 84.42% 97.50%
CHEMBL5608 Q16288 NT-3 growth factor receptor 83.82% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.72% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 80.29% 99.17%

Plants that contains it

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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

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PubChem 139585029
LOTUS LTS0074660
wikiData Q77381193