PlantaeDB Logo
Login Sign-up

(1R,2S,5S,6S,9R,12S,13S,16S,18S)-2,18-dihydroxy-16-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2'-oxospiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-13-carbaldehyde

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 d540c642-0efd-4555-a977-a0d801af2758
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Cardenolides and derivatives > Cardenolide glycosides and derivatives
IUPAC Name (1R,2S,5S,6S,9R,12S,13S,16S,18S)-2,18-dihydroxy-16-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2'-oxospiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-13-carbaldehyde
SMILES (Canonical) CC1C(C(CC(O1)OC2CCC3(C4CCC56COC7(C5CCC6(C4CCC3(C2)O)O)CC(=O)OC7)C=O)OC)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]56CO[C@]7([C@H]5CC[C@@]6([C@@H]4CC[C@@]3(C2)O)O)CC(=O)OC7)C=O)OC)O
InChI InChI=1S/C30H44O10/c1-17-25(33)21(36-2)11-24(39-17)40-18-3-7-26(14-31)19-4-8-27-15-38-28(13-23(32)37-16-28)22(27)6-10-30(27,35)20(19)5-9-29(26,34)12-18/h14,17-22,24-25,33-35H,3-13,15-16H2,1-2H3/t17-,18+,19+,20-,21+,22+,24+,25-,26+,27+,28-,29+,30+/m1/s1
InChI Key GVSJUZDQRHJNCX-CASLDFOESA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C30H44O10
Molecular Weight 564.70 g/mol
Exact Mass 564.29344760 g/mol
Topological Polar Surface Area (TPSA) 141.00 Ų
XlogP 0.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of (1R,2S,5S,6S,9R,12S,13S,16S,18S)-2,18-dihydroxy-16-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-2'-oxospiro[7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosane-6,4'-oxolane]-13-carbaldehyde

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.95% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.05% 96.09%
CHEMBL1994 P08235 Mineralocorticoid receptor 94.76% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.62% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.50% 97.09%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.23% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.75% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.30% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 86.08% 86.33%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.04% 96.77%
CHEMBL1871 P10275 Androgen Receptor 85.97% 96.43%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.74% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.07% 99.23%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 84.01% 95.71%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 83.71% 97.14%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.54% 91.07%
CHEMBL4072 P07858 Cathepsin B 82.70% 93.67%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.97% 92.94%
CHEMBL2581 P07339 Cathepsin D 81.83% 98.95%
CHEMBL4208 P20618 Proteasome component C5 81.61% 90.00%
CHEMBL204 P00734 Thrombin 81.04% 96.01%

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.
Apocynum cannabinum

Cross-Links

Top
PubChem 10370674
LOTUS LTS0136600
wikiData Q105021616