Entadamide A
PubChem CID: 6439215
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| Compound Synonyms | Entadamide A, 100477-88-1, N-(2-Hydroxyethyl)-3-methylthiopropenamide, (E)-N-(2-hydroxyethyl)-3-methylsulfanylprop-2-enamide, C6H11NO2S, ENTADAMIDE, CHEMBL2235398, SCHEMBL18297864, SCHEMBL18297867, CHEBI:179370, HY-N12125, AKOS040736470, FS-7332, DA-73126, CS-0891962, C20204, E88912, (E)-N-(2-hydroxyethyl)-3-methylsulanylprop-2-enamide, 2-Propenamide, n-(2-hydroxyethyl)-3-(methylthio)-, (E)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 74.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Deep Smiles | CS/C=C/C=O)NCCO |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Organonitrogen compounds |
| Classyfire Subclass | Amines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 125.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-N-(2-hydroxyethyl)-3-methylsulfanylprop-2-enamide |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organic nitrogen compounds |
| Xlogp | -0.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H11NO2S |
| Prediction Swissadme | 1.0 |
| Inchi Key | NBRCIHAGNJRRRI-GORDUTHDSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5 |
| Logs | -1.081 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.647 |
| Synonyms | entadamide a |
| Esol Class | Very soluble |
| Functional Groups | CNC(=O)/C=C/SC, CO |
| Compound Name | Entadamide A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 161.051 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 161.051 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 161.22 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -0.5567012000000002 |
| Inchi | InChI=1S/C6H11NO2S/c1-10-5-2-6(9)7-3-4-8/h2,5,8H,3-4H2,1H3,(H,7,9)/b5-2+ |
| Smiles | CS/C=C/C(=O)NCCO |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Aglaia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Rehan (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Avrainvillea Longicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Bryum Argenteum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Callicarpa Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Cladrastis Platycarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Clinacanthus Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Coprosma Areolata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Elephantopus Hirtiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Entada Gigas (Plant) Rel Props:Reference:ISBN:9780387706375 - 11. Outgoing r'ship
FOUND_INto/from Entada Phaseoloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Entada Rheedii (Plant) Rel Props:Reference:ISBN:9788185042138 - 13. Outgoing r'ship
FOUND_INto/from Eremanthus Seidelii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Euphorbia Amygdaloides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Gmelina Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Helichrysum Cephaloideum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Hemionitis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Hesperis Matronalis (Plant) Rel Props:Source_db:npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Hypericum Balearicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Jackiella Javanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Jatropha Macrorhiza (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Ligularia Cymbulifera (Plant) Rel Props:Source_db:npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Lilium Umbellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Magnolia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
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FOUND_INto/from Oreopteris Quelpaertensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Pangium Edule (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Phyllanthus Emblica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 29. Outgoing r'ship
FOUND_INto/from Rhus Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 30. Outgoing r'ship
FOUND_INto/from Sedum Obtuso-Lineare (Plant) Rel Props:Source_db:cmaup_ingredients - 31. Outgoing r'ship
FOUND_INto/from Senecio Adenophyllus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 32. Outgoing r'ship
FOUND_INto/from Solidago Flexicaulis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 33. Outgoing r'ship
FOUND_INto/from Sterculia Foetida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 34. Outgoing r'ship
FOUND_INto/from Trollius Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 35. Outgoing r'ship
FOUND_INto/from Vigna Mungo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 36. Outgoing r'ship
FOUND_INto/from Viguiera Linearis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all