PlantaeDB Logo
Login Sign-up

3-[(2R)-4-[(2E,4E,6E,8Z,10Z,12E,14R,15S)-15-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid

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 e9f9e1c5-50f4-43a1-8c4d-307be71d7f79
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
IUPAC Name 3-[(2R)-4-[(2E,4E,6E,8Z,10Z,12E,14R,15S)-15-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid
SMILES (Canonical) CC1C(C(CC(O1)OC(C(C)C)C(C)C=C(C)C=CC=CC=CC=CC=CC(=C2C(=O)C(N(C2=O)C)CCC(=O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]([C@H](C)/C=C(\C)/C=C\C=C/C=C/C=C/C=C/C(=C2C(=O)[C@H](N(C2=O)C)CCC(=O)O)O)C(C)C)O)O
InChI InChI=1S/C34H47NO9/c1-21(2)33(44-29-20-27(37)31(40)24(5)43-29)23(4)19-22(3)15-13-11-9-7-8-10-12-14-16-26(36)30-32(41)25(17-18-28(38)39)35(6)34(30)42/h7-16,19,21,23-25,27,29,31,33,36-37,40H,17-18,20H2,1-6H3,(H,38,39)/b8-7+,11-9-,12-10+,15-13-,16-14+,22-19+,30-26?/t23-,24-,25-,27-,29+,31+,33+/m1/s1
InChI Key UZDYIIINJYOXLQ-YIKHYYSESA-N
Popularity 2 references in papers

Physical and Chemical Properties

Top
Molecular Formula C34H47NO9
Molecular Weight 613.70 g/mol
Exact Mass 613.32508208 g/mol
Topological Polar Surface Area (TPSA) 154.00 Ų
XlogP 5.50

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 3-[(2R)-4-[(2E,4E,6E,8Z,10Z,12E,14R,15S)-15-[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-1-hydroxy-12,14,16-trimethylheptadeca-2,4,6,8,10,12-hexaenylidene]-1-methyl-3,5-dioxopyrrolidin-2-yl]propanoic acid

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
CHEMBL2581 P07339 Cathepsin D 98.89% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.95% 96.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.52% 85.14%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 94.80% 91.11%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.71% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 91.47% 97.25%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.03% 95.56%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.35% 89.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.96% 99.17%
CHEMBL340 P08684 Cytochrome P450 3A4 88.21% 91.19%
CHEMBL221 P23219 Cyclooxygenase-1 86.91% 90.17%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 84.06% 99.23%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 83.52% 96.47%
CHEMBL2413 P32246 C-C chemokine receptor type 1 82.52% 89.50%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 82.32% 95.50%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.22% 97.09%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 82.08% 96.00%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 82.00% 96.77%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.90% 95.89%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 81.45% 97.33%
CHEMBL226 P30542 Adenosine A1 receptor 80.62% 95.93%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.04% 90.71%

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 139589208
LOTUS LTS0068723
wikiData Q105282129