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[(Z)-5-[[6-[(2E,4E)-5-[4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

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 bf01bca2-1ad9-49d3-8233-c275a2a82594
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
IUPAC Name [(Z)-5-[[6-[(2E,4E)-5-[4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate
SMILES (Canonical) CC1CC(C(OC1CC=C(C)C=CC2C(C(CC(O2)(C)O)(CCl)O)O)C)NC(=O)C=CC(C)OC(=O)C
SMILES (Isomeric) CC1CC(C(OC1C/C=C(\C)/C=C/C2C(C(CC(O2)(C)O)(CCl)O)O)C)NC(=O)/C=C\C(C)OC(=O)C
InChI InChI=1S/C27H42ClNO8/c1-16(8-11-23-25(32)27(34,15-28)14-26(6,33)37-23)7-10-22-17(2)13-21(19(4)36-22)29-24(31)12-9-18(3)35-20(5)30/h7-9,11-12,17-19,21-23,25,32-34H,10,13-15H2,1-6H3,(H,29,31)/b11-8+,12-9-,16-7+
InChI Key RONUKPQOBQKEHX-LBPFJSCKSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C27H42ClNO8
Molecular Weight 544.10 g/mol
Exact Mass 543.2598950 g/mol
Topological Polar Surface Area (TPSA) 135.00 Ų
XlogP 2.30

Synonyms

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SCHEMBL12364407

2D Structure

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2D Structure of [(Z)-5-[[6-[(2E,4E)-5-[4-(chloromethyl)-3,4,6-trihydroxy-6-methyloxan-2-yl]-3-methylpenta-2,4-dienyl]-2,5-dimethyloxan-3-yl]amino]-5-oxopent-3-en-2-yl] acetate

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL221 P23219 Cyclooxygenase-1 96.96% 90.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.35% 96.09%
CHEMBL3401 O75469 Pregnane X receptor 94.09% 94.73%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 92.32% 98.75%
CHEMBL2413 P32246 C-C chemokine receptor type 1 91.86% 89.50%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 91.40% 97.14%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 91.11% 89.34%
CHEMBL3359 P21462 Formyl peptide receptor 1 90.77% 93.56%
CHEMBL2581 P07339 Cathepsin D 90.12% 98.95%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.94% 96.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.75% 94.45%
CHEMBL218 P21554 Cannabinoid CB1 receptor 88.54% 96.61%
CHEMBL340 P08684 Cytochrome P450 3A4 87.81% 91.19%
CHEMBL3976 Q9UHL4 Dipeptidyl peptidase II 87.56% 92.29%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.65% 96.77%
CHEMBL5957 P21589 5'-nucleotidase 86.61% 97.78%
CHEMBL253 P34972 Cannabinoid CB2 receptor 85.42% 97.25%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.96% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.67% 97.09%
CHEMBL5028 O14672 ADAM10 84.58% 97.50%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.49% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.28% 86.33%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 84.03% 96.90%
CHEMBL3776 Q14790 Caspase-8 82.58% 97.06%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 82.09% 96.47%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.41% 95.89%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 80.99% 95.50%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 80.82% 97.21%
CHEMBL2007625 O75874 Isocitrate dehydrogenase [NADP] cytoplasmic 80.66% 99.00%

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 10007559
LOTUS LTS0127619
wikiData Q105242343