N-Caffeoyltyramine
PubChem CID: 9994897
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| Compound Synonyms | n-trans-caffeoyltyramine, n-caffeoyltyramine, 103188-48-3, Trans-N-Caffeoyltyramine, Typheramide, N-cis-Caffeoyltyramine, UNII-3LZ974DQ9J, 3LZ974DQ9J, N-(E)-Caffeoyl-lambda-tyramine, (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, (2E)-3-(3,4-Dihydroxyphenyl)-N-(2-(4-hydroxyphenyl)ethyl)-2-propenamide, (2e)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-Hydroxyphenyl)ethyl]acrylamide, (E)-3-(3,4-Dihydroxyphenyl)-N-(4-hydroxyphenethyl)acrylamide, (2E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide, 2ew6, CHEMBL206646, MEGxp0_001140, SCHEMBL1916311, ACon1_001661, CHEBI:193479, VSHUQLRHTJOKTA-XBXARRHUSA-N, HY-N8241, AKOS040763479, DB08754, NCGC00180274-01, AC-35174, MS-24306, N-(E)-CAFFEOYL-.LAMBDA.-TYRAMINE, Y13, CS-0140504, NS00070873, E88905, N-trans-caffeoyltyramine, >=85% (LC/MS-ELSD), Q27097940 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 89.8 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | O=C/C=C/cccccc6)O))O)))))))NCCcccccc6))O |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Alkaloid from stems of cherimoya (Annona cherimola). N-cis-Caffeoyltyramine is found in fruits. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 377.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P14679, P11344, n.a. |
| Iupac Name | (E)-3-(3,4-dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.4 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H17NO4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSHUQLRHTJOKTA-XBXARRHUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1176470588235294 |
| Logs | -2.86 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.673 |
| Synonyms | N-cis-Caffeoyltyramine, trans-N-Caffeoyltyramine, (2E)-3-(3,4-Dihydroxyphenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enimidate, N-Caffeoyltyramine, n-trans-caffeoyltyramine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO |
| Compound Name | N-Caffeoyltyramine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 299.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.116 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.32 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -3.571257563636364 |
| Inchi | InChI=1S/C17H17NO4/c19-14-5-1-12(2-6-14)9-10-18-17(22)8-4-13-3-7-15(20)16(21)11-13/h1-8,11,19-21H,9-10H2,(H,18,22)/b8-4+ |
| Smiles | C1=CC(=CC=C1CCNC(=O)/C=C/C2=CC(=C(C=C2)O)O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycinnamic acids and derivatives |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Adina Sessilifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Allium Chinense (Plant) Rel Props:Reference:ISBN:9788185042138 - 3. Outgoing r'ship
FOUND_INto/from Angelica Lucida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Juncea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Artemisia Klotzchiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Atriplex Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788185042145 - 8. Outgoing r'ship
FOUND_INto/from Castanea Vesca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Cotula Cinerea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Crinum Asiaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Crotalaria Crispata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Daphniphyllum Paxianum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Eupatorium Laevigatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Haplopappus Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 15. Outgoing r'ship
FOUND_INto/from Hesperocyparis Arizonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 16. Outgoing r'ship
FOUND_INto/from Hymenoxys Insignis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 17. Outgoing r'ship
FOUND_INto/from Lespedeza Bicolor (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 18. Outgoing r'ship
FOUND_INto/from Limonium Sinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 19. Outgoing r'ship
FOUND_INto/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 20. Outgoing r'ship
FOUND_INto/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 21. Outgoing r'ship
FOUND_INto/from Mimusops Caffra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 22. Outgoing r'ship
FOUND_INto/from Nerine Bowdenii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 23. Outgoing r'ship
FOUND_INto/from Sesbania Bispinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 24. Outgoing r'ship
FOUND_INto/from Solidago Serotina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 25. Outgoing r'ship
FOUND_INto/from Sorbaria Sorbifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 26. Outgoing r'ship
FOUND_INto/from Strophanthus Kombe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 27. Outgoing r'ship
FOUND_INto/from Veronica Arvensis (Plant) Rel Props:Source_db:npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Viburnum Lantana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all