PlantaeDB Logo
Login Sign-up

Daturalactone

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 34dd0438-8da4-4b31-b23a-f4ecc01fa544
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
IUPAC Name (1S,2S,4S,5R,10R,11S,13S,14R,15R,18S)-15-[(1S)-1-[(1S,4R,6S)-1,6-dimethyl-2-oxo-3,7-dioxabicyclo[4.1.0]heptan-4-yl]ethyl]-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadec-7-en-9-one
SMILES (Canonical) CC(C1CCC2C1(C(CC3C2C4C(O4)C5(C3(C(=O)C=CC5)C)O)O)C)C6CC7(C(O7)(C(=O)O6)C)C
SMILES (Isomeric) C[C@@H]([C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@H]4[C@H](O4)[C@@]5([C@@]3(C(=O)C=CC5)C)O)O)C)[C@H]6C[C@]7([C@](O7)(C(=O)O6)C)C
InChI InChI=1S/C28H38O7/c1-13(17-12-24(2)27(5,35-24)23(31)33-17)14-8-9-15-20-16(11-19(30)25(14,15)3)26(4)18(29)7-6-10-28(26,32)22-21(20)34-22/h6-7,13-17,19-22,30,32H,8-12H2,1-5H3/t13-,14+,15-,16-,17+,19-,20-,21-,22-,24-,25+,26-,27+,28-/m0/s1
InChI Key UZLXIIADBIXQHY-JNUSPZCGSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H38O7
Molecular Weight 486.60 g/mol
Exact Mass 486.26175355 g/mol
Topological Polar Surface Area (TPSA) 109.00 Ų
XlogP 2.70

Synonyms

Top
41093-93-0
Ergost-2-en-26-oic acid, 6,7:24,25-diepoxy-5,12,22-trihydroxy-1-oxo-, delta-lactone, (5alpha,6alpha,7alpha,12alpha,22R,24S,25S)-
NSC-285115
QM6DR6JWV2
DTXSID201109409
BRN5671470
(2S,3S)-3-[(2R,3S)-3-[(1S,2R,4R,5R,10R,11R,14R,15R,18S)-5,13-dihydroxy-10,14-dimethyl-3-oxapentacyclo[9.7.0.02,4.05,10.014,18]octadeca-6,8,12-trien-15-yl]-2-hydroxybutyl]-2,3-dimethyloxirane-2-carboxylic acid

2D Structure

Top
2D Structure of Daturalactone

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.85% 97.25%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.26% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.79% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.99% 85.14%
CHEMBL1994 P08235 Mineralocorticoid receptor 92.81% 100.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 92.48% 96.77%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.15% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.59% 97.09%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 88.92% 97.14%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.33% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.10% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.55% 95.89%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 85.36% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 84.62% 86.33%
CHEMBL2179 P04062 Beta-glucocerebrosidase 84.04% 85.31%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 83.05% 93.04%
CHEMBL1871 P10275 Androgen Receptor 82.90% 96.43%
CHEMBL226 P30542 Adenosine A1 receptor 81.34% 95.93%
CHEMBL2581 P07339 Cathepsin D 81.06% 98.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.24% 92.62%

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.
Datura ferox
Datura stramonium

Cross-Links

Top
PubChem 21607604
LOTUS LTS0172298
wikiData Q105282296