PlantaeDB Logo
Login Sign-up

Trachelanthine

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 7056fe69-2a5e-469c-8513-6fcc50737a14
Taxonomy Organoheterocyclic compounds > Pyrrolizidines
IUPAC Name [(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILES (Canonical) CC(C)C(C(C)O)(C(=O)OCC1CC[N+]2(C1CCC2)[O-])O
SMILES (Isomeric) CC(C)[C@@](C(C)O)(C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])O
InChI InChI=1S/C15H27NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h10-13,17,19H,4-9H2,1-3H3/t11?,12-,13+,15-,16?/m1/s1
InChI Key DLNWZIVYKQXLTN-CGYUPCHJSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C15H27NO5
Molecular Weight 301.38 g/mol
Exact Mass 301.18892296 g/mol
Topological Polar Surface Area (TPSA) 84.80 Ų
XlogP 0.80

Synonyms

Top
510-19-0
Trachelanthamine oxide
[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
Trachelanthamine N-oxide
DTXSID90965275
AKOS040760030
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, ((1R,7aS)-hexahydro-4-oxido-1H-pyrrolizin-1-yl)methyl ester, (2S,3R)-
Butanoic acid, 2,3-dihydroxy-2-(1-methylethyl)-, (hexahydro-1H-pyrrolizin-1-yl)methyl ester, N-oxide, (1R-(1-alpha(2S*,3R*),7a-alpha))-
(4-Oxooctahydro-4lambda~5~-pyrrolizin-1-yl)methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

2D Structure

Top
2D Structure of Trachelanthine

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 98.42% 97.25%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.64% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.92% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.56% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 94.40% 85.14%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.74% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.82% 93.03%
CHEMBL3130 O00329 PI3-kinase p110-delta subunit 86.51% 96.47%
CHEMBL213 P08588 Beta-1 adrenergic receptor 86.15% 95.56%
CHEMBL3437 Q16853 Amine oxidase, copper containing 85.69% 94.00%
CHEMBL4040 P28482 MAP kinase ERK2 84.08% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.94% 91.11%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.06% 89.34%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 82.87% 92.88%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 82.74% 93.04%
CHEMBL2094135 Q96BI3 Gamma-secretase 82.06% 98.05%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.81% 97.47%
CHEMBL3267 P48736 PI3-kinase p110-gamma subunit 81.68% 95.71%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.39% 95.89%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 81.15% 98.75%
CHEMBL226 P30542 Adenosine A1 receptor 80.12% 95.93%

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.
Trachelanthus korolkowii

Cross-Links

Top
PubChem 10523
LOTUS LTS0077158
wikiData Q82947470