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Volkensin

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 d4145287-ab69-48d8-968a-f018a33d8421
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
IUPAC Name [(1R,2R,4R,6S,8R,11R,12S,13R,16R,17R,19S,20R)-17-acetyloxy-8-(furan-3-yl)-4,12-dihydroxy-1,9,11,16-tetramethyl-5,14-dioxapentacyclo[11.6.1.02,11.06,10.016,20]icos-9-en-19-yl] (E)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1CC(C2(COC3C2C1(C4CC(OC5CC(C(=C5C4(C3O)C)C)C6=COC=C6)O)C)C)OC(=O)C
SMILES (Isomeric) C/C=C(\C)/C(=O)O[C@H]1C[C@H]([C@]2(CO[C@@H]3[C@@H]2[C@]1([C@H]4C[C@@H](O[C@H]5C[C@H](C(=C5[C@@]4([C@@H]3O)C)C)C6=COC=C6)O)C)C)OC(=O)C
InChI InChI=1S/C33H44O9/c1-8-16(2)30(37)42-24-13-23(40-18(4)34)31(5)15-39-27-28(31)32(24,6)22-12-25(35)41-21-11-20(19-9-10-38-14-19)17(3)26(21)33(22,7)29(27)36/h8-10,14,20-25,27-29,35-36H,11-13,15H2,1-7H3/b16-8+/t20-,21+,22-,23-,24+,25-,27-,28+,29-,31-,32+,33-/m1/s1
InChI Key KQNNSYZQMSOOQH-GLDAUDTLSA-N
Popularity 45 references in papers

Physical and Chemical Properties

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Molecular Formula C33H44O9
Molecular Weight 584.70 g/mol
Exact Mass 584.29853298 g/mol
Topological Polar Surface Area (TPSA) 125.00 Ų
XlogP 3.30

Synonyms

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Adenia volkesii toxin
Protein volkensin
91933-11-8
Volkensin (protein)
Volkensin (glycoprotein)
CHEMBL4872878
RIP protein, A volkensii Harms
Ribosome-inactivating protein type 2, Adenia volkensii

2D Structure

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2D Structure of Volkensin

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 97.72% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.14% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.45% 86.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.10% 97.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 91.64% 94.45%
CHEMBL221 P23219 Cyclooxygenase-1 91.63% 90.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.60% 89.00%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 89.99% 81.11%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 89.21% 95.50%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.32% 95.56%
CHEMBL2581 P07339 Cathepsin D 86.86% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.20% 94.00%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.26% 93.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 83.95% 100.00%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.55% 97.14%
CHEMBL2716 Q8WUI4 Histone deacetylase 7 83.34% 89.44%
CHEMBL3714130 P46095 G-protein coupled receptor 6 82.09% 97.36%
CHEMBL3401 O75469 Pregnane X receptor 81.60% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 81.34% 91.19%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.23% 99.23%

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.
Melia volkensii

Cross-Links

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PubChem 6438338
LOTUS LTS0094752
wikiData Q76386631