PlantaeDB Logo
Login Sign-up

[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-14-ene]-3'-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

Top
Internal ID 2ef7b8a9-ca78-425e-88a9-2cb547464b8f
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Cycloartanols and derivatives
IUPAC Name [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-14-ene]-3'-yl] acetate
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C37H54O10/c1-18-12-37(30-33(6,47-30)17-43-37)46-21-13-32(5)23-9-8-22-31(3,4)24(45-29-28(41)27(40)20(39)15-42-29)10-11-35(22)16-36(23,35)14-25(44-19(2)38)34(32,7)26(18)21/h8-9,18,20-30,39-41H,10-17H2,1-7H3/t18-,20-,21+,22+,23+,24+,25-,26+,27+,28-,29+,30-,32+,33-,34-,35-,36+,37+/m1/s1
InChI Key OKFJXLLHWINJFT-RBKCHLQLSA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C37H54O10
Molecular Weight 658.80 g/mol
Exact Mass 658.37169792 g/mol
Topological Polar Surface Area (TPSA) 136.00 Ų
XlogP 3.20

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docos-14-ene]-3'-yl] acetate

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.97% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.57% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.88% 85.14%
CHEMBL340 P08684 Cytochrome P450 3A4 91.11% 91.19%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 90.38% 82.69%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.81% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 87.46% 89.00%
CHEMBL5028 O14672 ADAM10 86.38% 97.50%
CHEMBL1293249 Q13887 Kruppel-like factor 5 85.82% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.51% 99.23%
CHEMBL2581 P07339 Cathepsin D 84.74% 98.95%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 84.33% 97.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.28% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.19% 97.09%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.08% 91.07%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 82.48% 91.24%
CHEMBL5255 O00206 Toll-like receptor 4 81.77% 92.50%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.55% 98.75%
CHEMBL241 Q14432 Phosphodiesterase 3A 81.18% 92.94%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 81.15% 94.80%
CHEMBL3788 O00444 Serine/threonine-protein kinase PLK4 81.11% 83.65%

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.
Actaea racemosa

Cross-Links

Top
PubChem 163021987
LOTUS LTS0193573
wikiData Q105193515