PlantaeDB Logo
Login Sign-up

Cryptocaryol D

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

Top
Internal ID 33b6238f-3523-4f61-a1e8-2b84cb87aa95
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters
IUPAC Name [(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
SMILES (Canonical) CCCCCCCCCCCCCCCC(CC(CC(CC(CC(CC1C(C=CC(=O)O1)O)O)O)O)O)OC(=O)C
SMILES (Isomeric) CCCCCCCCCCCCCCC[C@H](C[C@@H](C[C@@H](C[C@@H](C[C@@H](C[C@H]1[C@H](C=CC(=O)O1)O)O)O)O)O)OC(=O)C
InChI InChI=1S/C32H58O9/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29(40-24(2)33)22-27(36)20-25(34)19-26(35)21-28(37)23-31-30(38)17-18-32(39)41-31/h17-18,25-31,34-38H,3-16,19-23H2,1-2H3/t25-,26+,27-,28+,29-,30+,31+/m1/s1
InChI Key QTODHKJVJUSIHI-YEWNYCFTSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

Top
Molecular Formula C32H58O9
Molecular Weight 586.80 g/mol
Exact Mass 586.40808342 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 6.70

Synonyms

Top
CHEBI:67419
(2S*,4S*,6R*,8R*,10R*)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl]pentacosan-10-yl acetate
((2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-((2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl)pentacosan-10-yl) acetate
(2S*,4S*,6R*,8R*,10R*)-2,4,6,8-tetrahydroxy-1-((2S,3S)-3-hydroxy-6-oxo-3,6-dihydro-2H-pyran-2-yl)pentacosan-10-yl acetate
[(2S,4S,6R,8R,10R)-2,4,6,8-tetrahydroxy-1-[(2S,3S)-3-hydroxy-6-oxo-2,3-dihydropyran-2-yl]pentacosan-10-yl] acetate
RefChem:128591
CHEMBL1784375
BDBM50345543
Q27135882

2D Structure

Top
2D Structure of Cryptocaryol D

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

Top

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
CHEMBL2581 P07339 Cathepsin D 98.46% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.36% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.01% 96.09%
CHEMBL230 P35354 Cyclooxygenase-2 92.22% 89.63%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.94% 97.25%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.49% 93.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.21% 94.45%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.75% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 86.85% 94.73%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.67% 100.00%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.58% 97.29%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 83.96% 92.08%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.22% 100.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.12% 95.56%
CHEMBL5255 O00206 Toll-like receptor 4 82.72% 92.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.72% 89.00%

Plants that contains it

Top
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

Top
PubChem 54583047
LOTUS LTS0188553
wikiData Q27135882