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Kalimantacin 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 d18329a8-71b5-4385-b1bb-d1cb196de19f
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatrienoic acids
IUPAC Name (2E,10Z,12E)-20-(3-carbamoyloxybutanoylamino)-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C29H46N2O7/c1-20(13-22(3)14-23(4)16-28(35)36)11-9-7-6-8-10-12-21(2)15-25(32)18-26(33)19-31-27(34)17-24(5)38-29(30)37/h6-8,10,16,21-22,24,26,33H,1,9,11-15,17-19H2,2-5H3,(H2,30,37)(H,31,34)(H,35,36)/b7-6-,10-8+,23-16+
InChI Key VWVAAKIWHSCMIW-YHKKGOIFSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C29H46N2O7
Molecular Weight 534.70 g/mol
Exact Mass 534.33050181 g/mol
Topological Polar Surface Area (TPSA) 156.00 Ų
XlogP 4.20

Synonyms

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(2E,10Z,12E)-20-{[3-(carbamoyloxy)butanoyl]amino}-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid
CHEBI:66137
Q27134658
(2E,10Z,12E)-20-(3-carbamoyloxybutanoylamino)-19-hydroxy-3,5,15-trimethyl-7-methylidene-17-oxoicosa-2,10,12-trienoic acid

2D Structure

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2D Structure of Kalimantacin 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 99.92% 83.82%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.34% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.14% 91.11%
CHEMBL2581 P07339 Cathepsin D 93.96% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 93.63% 94.45%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.61% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.40% 99.17%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 89.60% 96.47%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.34% 92.29%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 86.98% 96.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 86.42% 97.21%
CHEMBL2061 P19793 Retinoid X receptor alpha 85.75% 91.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.82% 89.34%
CHEMBL2413 P32246 C-C chemokine receptor type 1 83.71% 89.50%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.64% 97.34%
CHEMBL340 P08684 Cytochrome P450 3A4 82.27% 91.19%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.16% 94.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.88% 96.95%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 80.21% 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 10052850
LOTUS LTS0072721
wikiData Q27134658