PlantaeDB Logo
Login Sign-up

[(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol

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 8b53ea31-9fdc-417c-baf6-4a3871eff624
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
IUPAC Name [(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol
SMILES (Canonical) CCC(CCC(C)C1CCC2(C1(CCC3C2CC=C4C3(CCC(C4)OC5C(C(C(C(O5)CO)C)C)C)C)C)C)C(C)C
SMILES (Isomeric) CC[C@@H](CC[C@@H](C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)C)C)C)C)C)C)C(C)C
InChI InChI=1S/C39H68O3/c1-11-29(24(2)3)13-12-25(4)32-17-20-39(10)34-15-14-30-22-31(16-19-37(30,8)33(34)18-21-38(32,39)9)41-36-28(7)26(5)27(6)35(23-40)42-36/h14,24-29,31-36,40H,11-13,15-23H2,1-10H3/t25-,26+,27+,28-,29+,31+,32-,33+,34-,35-,36-,37+,38-,39+/m1/s1
InChI Key HJGBKHXYIKVUAR-SXJAZSPJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C39H68O3
Molecular Weight 585.00 g/mol
Exact Mass 584.51684603 g/mol
Topological Polar Surface Area (TPSA) 38.70 Ų
XlogP 11.80

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3S,4S,5R,6R)-6-[[(3S,8R,9S,10R,13R,14S,17R)-17-[(2R,5S)-5-ethyl-6-methylheptan-2-yl]-10,13,14-trimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-3,4,5-trimethyloxan-2-yl]methanol

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 99.17% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.20% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 96.86% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.69% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.23% 94.45%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.22% 97.09%
CHEMBL2996 Q05655 Protein kinase C delta 91.80% 97.79%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 90.50% 89.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.03% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.69% 100.00%
CHEMBL3359 P21462 Formyl peptide receptor 1 88.73% 93.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.26% 86.33%
CHEMBL226 P30542 Adenosine A1 receptor 86.72% 95.93%
CHEMBL4072 P07858 Cathepsin B 83.86% 93.67%
CHEMBL1977 P11473 Vitamin D receptor 83.59% 99.43%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.90% 95.89%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 82.65% 89.62%
CHEMBL3492 P49721 Proteasome Macropain subunit 82.54% 90.24%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.03% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 81.99% 100.00%

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.
Euphorbia hirta

Cross-Links

Top
PubChem 162850900
LOTUS LTS0054925
wikiData Q105029226