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Dukunolide 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 45a52967-bafe-471f-81ed-13ef2c1029c8
Taxonomy Organoheterocyclic compounds > Naphthopyrans
IUPAC Name 16-(furan-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-trione
SMILES (Canonical) CC1(C(=O)C2(CC34C(O3)CCC5(C4=C(C2(C6(C17C(O7)C(=O)O6)C)O)C(=O)OC5C8=COC=C8)C)O)C
SMILES (Isomeric) CC1(C(=O)C2(CC34C(O3)CCC5(C4=C(C2(C6(C17C(O7)C(=O)O6)C)O)C(=O)OC5C8=COC=C8)C)O)C
InChI InChI=1S/C26H26O10/c1-20(2)19(29)24(30)10-23-12(34-23)5-7-21(3)14(23)13(17(27)33-15(21)11-6-8-32-9-11)25(24,31)22(4)26(20)16(35-26)18(28)36-22/h6,8-9,12,15-16,30-31H,5,7,10H2,1-4H3
InChI Key CDCHBVSDWNDPOE-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H26O10
Molecular Weight 498.50 g/mol
Exact Mass 498.15259702 g/mol
Topological Polar Surface Area (TPSA) 148.00 Ų
XlogP -0.70

Synonyms

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CHEBI:179871
DTXSID401317989
16-(uran-3-yl)-3,12-dihydroxy-5,5,11,17-tetramethyl-7,10,15,21-tetraoxaheptacyclo[11.8.1.01,20.03,12.06,8.06,11.017,22]docos-13(22)-ene-4,9,14-trione
99343-73-4

2D Structure

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2D Structure of Dukunolide 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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.34% 91.11%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.35% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.49% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.15% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.82% 99.23%
CHEMBL2581 P07339 Cathepsin D 87.58% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 86.40% 97.09%
CHEMBL221 P23219 Cyclooxygenase-1 86.33% 90.17%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.32% 95.89%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 85.96% 95.56%
CHEMBL3038469 P24941 CDK2/Cyclin A 85.68% 91.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.42% 85.14%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.75% 94.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.28% 100.00%

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 73820466
LOTUS LTS0023947
wikiData Q104954208