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Herbicidin F

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 3eb5355d-c698-4dad-bfbc-033a7501ec9b
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Glycosylamines
IUPAC Name methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
SMILES (Canonical) CC=C(C)C(=O)OC1C(C(OC2C1(OC3C(C2)OC(C3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@H]2[C@]1(O[C@H]3[C@@H](C2)O[C@H]([C@@H]3OC)N4C=NC5=C(N=CN=C54)N)O)C(=O)OC)O
InChI InChI=1S/C23H29N5O10/c1-5-9(2)21(30)37-17-13(29)15(22(31)34-4)36-11-6-10-14(38-23(11,17)32)16(33-3)20(35-10)28-8-27-12-18(24)25-7-26-19(12)28/h5,7-8,10-11,13-17,20,29,32H,6H2,1-4H3,(H2,24,25,26)/b9-5+/t10-,11-,13-,14+,15+,16-,17+,20-,23-/m1/s1
InChI Key PXURTMJWRXVZEJ-SYDSVXEMSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C23H29N5O10
Molecular Weight 535.50 g/mol
Exact Mass 535.19144214 g/mol
Topological Polar Surface Area (TPSA) 200.00 Ų
XlogP -0.50

Synonyms

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72283-61-5
alpha-L-ido-D-lyxo-5-Undeculo-5,9-pyranosonic acid, 11-C-(6-amino-9H-purin-9-yl)-2,6,8,11-dianhydro-7-deoxy-10-O-methyl-, methyl ester, 4-(2-methyl-2-butenoate), (4(E),11R)-
methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-((E)-2-methylbut-2-enoyl)oxy-2,6,10-trioxatricyclo(7.4.0.03,7)tridecane-11-carboxylate
methyl (1R,3S,4R,5R,7R,9R,11S,12S,13S)-5-(6-aminopurin-9-yl)-1,12-dihydroxy-4-methoxy-13-[(E)-2-methylbut-2-enoyl]oxy-2,6,10-trioxatricyclo[7.4.0.03,7]tridecane-11-carboxylate
Methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-4-methoxy-13-(((2E)-2-methylbut-2-enoyl)oxy)-2,6,10-trioxatricyclo(7.4.0.0,)tridecane-11-carboxylic acid
Methyl (1S,3R,4S,5R,7R,9R,11S,12S,13S)-5-(6-amino-9H-purin-9-yl)-1,12-dihydroxy-4-methoxy-13-{[(2E)-2-methylbut-2-enoyl]oxy}-2,6,10-trioxatricyclo[7.4.0.0,]tridecane-11-carboxylic acid
RefChem:145771
CHEMBL3109450
SCHEMBL30007789

2D Structure

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2D Structure of Herbicidin F

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 99.02% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.42% 91.11%
CHEMBL3137261 O14744 PRMT5/MEP50 complex 94.21% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.00% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 93.44% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 93.35% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.69% 94.00%
CHEMBL2243 O00519 Anandamide amidohydrolase 91.46% 97.53%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.86% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.13% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.95% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 88.38% 89.34%
CHEMBL4523377 Q86WV6 Stimulator of interferon genes protein 87.12% 95.48%
CHEMBL1293316 Q9HBX9 Relaxin receptor 1 86.30% 82.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.05% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 85.91% 94.73%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 85.66% 80.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.34% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 84.89% 96.00%
CHEMBL5469 Q14289 Protein tyrosine kinase 2 beta 83.69% 91.03%
CHEMBL3714130 P46095 G-protein coupled receptor 6 83.25% 97.36%
CHEMBL2535 P11166 Glucose transporter 83.21% 98.75%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.65% 93.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.08% 94.42%
CHEMBL4208 P20618 Proteasome component C5 81.43% 90.00%
CHEMBL5678 P34947 G protein-coupled receptor kinase 5 80.95% 88.00%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.40% 92.62%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.18% 96.90%

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 6440493
LOTUS LTS0128191
wikiData Q76386751