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Retrohoustine

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

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Internal ID b9c16cfe-3938-4ca9-8056-c20d4617a9a2
Taxonomy Alkaloids and derivatives
IUPAC Name [(7R,8R)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2,3-dimethylbutanoate
SMILES (Canonical) CC(C)C(C)(C(=O)OCC1=CCN2C1C(CC2)O)O
SMILES (Isomeric) CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O
InChI InChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s1
InChI Key TZHAMNIFJHFPNN-BZPMIXESSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C14H23NO4
Molecular Weight 269.34 g/mol
Exact Mass 269.16270821 g/mol
Topological Polar Surface Area (TPSA) 70.00 Ų
XlogP 0.20

Synonyms

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O9-(2S-2-Hydroxy-2,3-dimethylbutanoyl)retronecine
O9-(2S-2-Hydroxy-2,3-dimethyl-butanoyl)-retronecine
[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl rel-(2S)-2-hydroxy-2,3-dimethylbutanoate
2-Hydroxy-2,3-dimethyl-butyric acid 7-hydroxy-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-ylmethyl ester
butanoic acid, 2-hydroxy-2,3-dimethyl-, [(1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl]methyl ester, (2S)-
InChI=1/C14H23NO4/c1-9(2)14(3,18)13(17)19-8-10-4-6-15-7-5-11(16)12(10)15/h4,9,11-12,16,18H,5-8H2,1-3H3/t11-,12-,14+/m1/s

2D Structure

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2D Structure of Retrohoustine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

Targets

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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 98.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 97.05% 98.95%
CHEMBL253 P34972 Cannabinoid CB2 receptor 96.58% 97.25%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.74% 95.89%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 86.73% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 85.36% 85.14%
CHEMBL3060 Q9Y345 Glycine transporter 2 83.44% 99.17%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.16% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.73% 94.45%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.11% 95.89%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.98% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 81.47% 90.24%

Plants that contains it

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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.
Ageratum houstonianum

Cross-Links

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PubChem 636922
LOTUS LTS0084613
wikiData Q105268147