N-Feruloyl Serotonin
PubChem CID: 5969616
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| Compound Synonyms | Moschamine, N-Feruloylserotonin, N-Feruloyl Serotonin, 68573-23-9, feruloylserotonin, 193224-22-5, Feruloylserotonin 98, (E)-N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide, CHEBI:85158, UNII-2PP8322487, ferulic acid serotonin amide, TRYPTAMINE, N-FERULOYL, (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, CHEMBL564482, DTXSID70172925, 2-Propenamide, N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)-, (2E)-, 2-Propenamide, N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)-, (E)-, 2PP8322487, (2E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide, N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-3-(4-HYDROXY-3-METHOXY-PHENYL)PROP-2-ENAMIDE, N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxy-3-methoxyphenyl)acrylamide, N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide, N-Feruloylserotonin, NSC 369502, , (E/Z)-Moschamine, SEROTONIN (I), N-(FERULOYL)-, Nb-(E)-Feruloylserotonin, N-(Feruloyl)-Serotonin (I), DTXCID5095416, SCHEMBL12063415, GLXC-10976, N-FERULOYL SEROTONIN [INCI], BDBM50296246, HY-118824A, NSC-369502, N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)-2-propenamide, DA-75683, MS-25464, CS-0131111, G14381, Q25099720, (e)-N-(3-methoxy-4-hydroxycinnamoyl)-5-hydroxytryptamine, 849-485-8 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.6 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC(CCCC1CCC2CCCCC21)CCC1CCCCC1 |
| Np Classifier Class | Cinnamic acid amides |
| Deep Smiles | COccc/C=C/C=O)NCCcc[nH]cc5ccO)cc6)))))))))))))))ccc6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Alkaloid from Carthamus tinctorius (safflower). Nb-trans-Feruloylserotonin is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 498.0 |
| 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, O42713, P23219, P35354, P07265, n.a. |
| Iupac Name | (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Tryptamines and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H20N2O4 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WGHKJYWENWLOMY-XVNBXDOJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.15 |
| Logs | -3.581 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 2.958 |
| Synonyms | Moschamine, N-(Feruloyl)-serotonin (I), N-Feruloylserotonin, Nb-(E)-Feruloylserotonin, Nb-trans-Feruloylserotonin, Tryptamine, N-feruloyl, NB-(e)-Feruloylserotonin, n-feruloyl serotonin, n-feruloylserotonin |
| Substituent Name | Serotonin, Hydroxyindole, Methoxyphenol, Phenylpropene, Indole, Methoxybenzene, Styrene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Substituted pyrrole, Monocyclic benzene moiety, Heteroaromatic compound, Pyrrole, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, Ether, Carboximidic acid derivative, Carboximidic acid, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | c/C=C/C(=O)NC, cO, cOC, c[nH]c |
| Compound Name | N-Feruloyl Serotonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 352.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 352.142 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.153641076923078 |
| Inchi | InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+ |
| Smiles | COC1=C(C=CC(=C1)/C=C/C(=O)NCCC2=CNC3=C2C=C(C=C3)O)O |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides, Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | N-acylserotonins |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/15577216 - 2. Outgoing r'ship
FOUND_INto/from Centaurea Cyanus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all