PlantaeDB Logo
Login Sign-up

[(2S,3S,4aS,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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 ad53e262-8d85-49fe-94e5-2a28e470425e
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
IUPAC Name [(2S,3S,4aS,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate
SMILES (Canonical) CC=C(C)C(=O)OC1C(CC2(C(C1(C)C)CC=C(C2CCC(=CCO)C)C)C)OC3C(C(C(C(O3)C)OC(=O)C)O)O
SMILES (Isomeric) C/C=C(/C)\C(=O)O[C@@H]1[C@H](C[C@@]2([C@@H](C1(C)C)CC=C([C@H]2CC/C(=C/CO)/C)C)C)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H](O3)C)OC(=O)C)O)O
InChI InChI=1S/C33H52O9/c1-10-19(3)30(38)42-29-24(41-31-27(37)26(36)28(21(5)39-31)40-22(6)35)17-33(9)23(13-11-18(2)15-16-34)20(4)12-14-25(33)32(29,7)8/h10,12,15,21,23-29,31,34,36-37H,11,13-14,16-17H2,1-9H3/b18-15+,19-10-/t21-,23+,24-,25+,26-,27-,28+,29+,31+,33-/m0/s1
InChI Key IUPUSRDATISFTN-VKTZYDKVSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C33H52O9
Molecular Weight 592.80 g/mol
Exact Mass 592.36113323 g/mol
Topological Polar Surface Area (TPSA) 132.00 Ų
XlogP 4.60

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of [(2S,3S,4aS,5R,8aS)-3-[(2R,3S,4S,5S,6S)-5-acetyloxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (Z)-2-methylbut-2-enoate

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 98.13% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.36% 96.09%
CHEMBL221 P23219 Cyclooxygenase-1 92.58% 90.17%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.01% 86.33%
CHEMBL3401 O75469 Pregnane X receptor 90.20% 94.73%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.16% 95.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.53% 99.17%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.23% 100.00%
CHEMBL2581 P07339 Cathepsin D 88.22% 98.95%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.12% 94.45%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 87.92% 93.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.72% 95.89%
CHEMBL1907602 P06493 Cyclin-dependent kinase 1/cyclin B1 86.90% 91.24%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.59% 95.89%
CHEMBL3714130 P46095 G-protein coupled receptor 6 85.92% 97.36%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.53% 89.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.99% 91.07%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.87% 97.09%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 81.62% 99.23%

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.
There are no matching plants.

Cross-Links

Top
PubChem 163023384
LOTUS LTS0204433
wikiData Q105120766