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Leucettamol A

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 aa7d4ad4-5003-43cc-a360-9cac30a8c5b9
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols
IUPAC Name (2S,3R,5Z,8Z,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C30H52N2O2/c1-27(31)29(33)25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-30(34)28(2)32/h3,5-6,8-9,11-12,14-15,17,21,23,27-30,33-34H,4,7,10,13,16,18-20,22,24-26,31-32H2,1-2H3/b5-3-,8-6-,11-9-,14-12-,17-15-,23-21-/t27-,28-,29+,30+/m0/s1
InChI Key CXFKWMQQNSTRAS-MVRCMUOWSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C30H52N2O2
Molecular Weight 472.70 g/mol
Exact Mass 472.40287891 g/mol
Topological Polar Surface Area (TPSA) 92.50 Ų
XlogP 6.20

Synonyms

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(2S,3R,5Z,8Z,11Z,14Z,17Z,20Z,28R,29S)-2,29-diaminotriaconta-5,8,11,14,17,20-hexaene-3,28-diol
RefChem:153051
CHEMBL5274774
SCHEMBL26641558
BDBM50613660
LMSP01080040

2D Structure

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2D Structure of Leucettamol A

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.26% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.42% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.68% 99.17%
CHEMBL2581 P07339 Cathepsin D 91.99% 98.95%
CHEMBL2885 P07451 Carbonic anhydrase III 90.54% 87.45%
CHEMBL4581 P52732 Kinesin-like protein 1 87.79% 93.18%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.36% 91.11%
CHEMBL239 Q07869 Peroxisome proliferator-activated receptor alpha 84.81% 90.75%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.64% 85.94%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.80% 90.24%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.20% 97.21%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 81.69% 92.86%
CHEMBL4040 P28482 MAP kinase ERK2 81.28% 83.82%
CHEMBL1907 P15144 Aminopeptidase N 80.97% 93.31%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 80.89% 96.47%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.34% 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 9984898
LOTUS LTS0101626
wikiData Q76414926