N-trans-feruloyl-4'-O-methyldopamine
PubChem CID: 14412557
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| Compound Synonyms | N-trans-feruloyl-4'-O-methyldopamine, 78510-20-0, Feruloyl O-methyldopamine, (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide, n-trans-feruloyl-4-o-methyldopamine, SCHEMBL1114505, CHEBI:67378, N-trans-feruloyl-4-methyldopamine, DTXSID701293304, N-trans-Feruloyl 4-O-methyldopamine, Q27135837, (2E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCCCC1)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COcccccc6O)))CCNC=O)/C=C/cccccc6)OC)))O |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Cinnamic acids and derivatives |
| Description | Alkaloid from roots of the pseudocereal Chenopodium album (lambsquarters). N-trans-Feruloyl-4-O-methyldopamine is found in cereals and cereal products. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CCCCC1 |
| Classyfire Subclass | Hydroxycinnamic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 442.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-(4-hydroxy-3-methoxyphenyl)-N-[2-(3-hydroxy-4-methoxyphenyl)ethyl]prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Cinnamic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycinnamic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO5 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ACSWAJLDOHJFNA-VMPITWQZSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2105263157894736 |
| Logs | -3.307 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.95 |
| Synonyms | N-trans-Feruloyl-4-O-methyldopamine, n-trans-feruloyl-4-o-methyldopamine |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO, cOC |
| Compound Name | N-trans-feruloyl-4'-O-methyldopamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.142 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| 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 | -3.8655498000000006 |
| Inchi | InChI=1S/C19H21NO5/c1-24-17-7-4-14(11-16(17)22)9-10-20-19(23)8-5-13-3-6-15(21)18(12-13)25-2/h3-8,11-12,21-22H,9-10H2,1-2H3,(H,20,23)/b8-5+ |
| Smiles | COC1=C(C=C(C=C1)CCNC(=O)/C=C/C2=CC(=C(C=C2)O)OC)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 Chenopodium Album (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Pisonia Aculeata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all