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Kallolide C

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 2872aa5a-d273-42ad-b90d-3961b2ff2b44
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones
IUPAC Name (4S,5S,7E,10S,11R)-5,8-dihydroxy-7-methyl-4,10-bis(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C20H24O6/c1-9(2)13-7-6-12-8-14(26-20(12)25)15(10(3)4)19(24)17(22)11(5)16(21)18(13)23/h8,13-15,18,22-23H,1,3,6-7H2,2,4-5H3/b17-11+/t13-,14+,15-,18-/m0/s1
InChI Key TYUXEIYWRBFXFZ-OKLYXBGYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C20H24O6
Molecular Weight 360.40 g/mol
Exact Mass 360.15728848 g/mol
Topological Polar Surface Area (TPSA) 101.00 Ų
XlogP 3.00

Synonyms

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Kallolide C
DTXSID40715585
NSC726174
NSC-726174
(4S,5S,7E,10S,11R)-5,8-Dihydroxy-7-methyl-4,10-di(prop-1-en-2-yl)-12-oxabicyclo[9.2.1]tetradeca-1(14),7-diene-6,9,13-trione
12-Oxabicyclo[9.2.1]tetradeca-1(14),9,13-trione,~ 5,8-dihydroxy-7-methyl-4,10-bis(1-methylethenyl)-, (4S,5S,10R,11R)-

2D Structure

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2D Structure of Kallolide C

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
CHEMBL4040 P28482 MAP kinase ERK2 99.91% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.96% 95.56%
CHEMBL2581 P07339 Cathepsin D 89.93% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.40% 96.09%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 88.22% 97.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.56% 89.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.43% 100.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.22% 97.09%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 54612630
LOTUS LTS0071694
wikiData Q82652842