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Kadsudilactone

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 e18e93bf-299f-4a81-b3fc-8a6d18c9b2bc
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Triterpenoids
IUPAC Name (1S,3R,9R,12S,13S,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2R)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxapentacyclo[10.7.0.01,3.03,9.013,17]nonadecan-6-one
SMILES (Canonical) CC1=CCC(OC1=O)C(C)C2CCC3(C2(CCC45C3CCC6C4(C5)CCC(=O)OC6(C)C)C)C
SMILES (Isomeric) CC1=CC[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CC[C@]45[C@H]3CC[C@@H]6[C@]4(C5)CCC(=O)OC6(C)C)C)C
InChI InChI=1S/C30H44O4/c1-18-7-8-21(33-25(18)32)19(2)20-11-13-28(6)23-10-9-22-26(3,4)34-24(31)12-14-29(22)17-30(23,29)16-15-27(20,28)5/h7,19-23H,8-17H2,1-6H3/t19-,20+,21+,22-,23-,27+,28-,29+,30-/m0/s1
InChI Key ICCRBQBVSMVIHE-ZHOVTUGESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C30H44O4
Molecular Weight 468.70 g/mol
Exact Mass 468.32395988 g/mol
Topological Polar Surface Area (TPSA) 52.60 Ų
XlogP 7.50

Synonyms

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137348-14-2

2D Structure

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2D Structure of Kadsudilactone

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 97.43% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 96.21% 95.56%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.29% 91.11%
CHEMBL1937 Q92769 Histone deacetylase 2 95.21% 94.75%
CHEMBL2581 P07339 Cathepsin D 91.40% 98.95%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 88.62% 93.40%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 87.39% 97.14%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.22% 94.45%
CHEMBL5103 Q969S8 Histone deacetylase 10 83.63% 90.08%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.69% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 82.65% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.97% 97.09%
CHEMBL4208 P20618 Proteasome component C5 81.90% 90.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.66% 93.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.63% 89.00%
CHEMBL3492 P49721 Proteasome Macropain subunit 81.34% 90.24%

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.
Kadsura coccinea

Cross-Links

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PubChem 145709467
LOTUS LTS0085115
wikiData Q104397116