N-Coumaroyl serotonin
PubChem CID: 5458879
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| Compound Synonyms | N-(p-Coumaroyl) Serotonin, 68573-24-0, N-Coumaroyl serotonin, p-coumaroylserotonin, 4-Coumaroylserotonin, 201301-83-9, Coumaroylserotonin 98, N-P-Coumaroyl Serotonin, n-(p-coumaroyl)serotonin, N6-cis-p-Coumaroylserotonin, (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide, trans-N-(p-Coumaroyl)serotonin, NSC369503, IUC27Q8ACH, CHEMBL1760547, N-(2-(5-Hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl)acrylamide, 2-Propenamide, N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl)-, (2E)-, 2-Propenamide, N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl)-, (E)-, UNII-IUC27Q8ACH, NSC 369503, P-C-serotonin, N-(p-oumaroyl) serotonin, SCHEMBL471921, 5-Hydroxy-N-feruloyltryptamine, p-coumaric acid serotonin amide, DTXSID10173951, CHEBI:175113, TRYPTAMINE, 5-HYDROXY-N-, WLZPAFGVOWCVMG-FPYGCLRLSA-N, BDBM50341135, NSC-369503, SEROTONIN II, N (P-COUMAROYL)-, AS-81895, DA-75886, HY-129440, CS-0105540, G13612, N-[2-(5-hydroxy-1h-indol-3-yl)ethyl]-p-coumaramide, Q27280901, Z3247251374, (E)-N-(2-(5-hydroxy-1H-indol-3-yl)ethyl)-3-(4-hydroxyphenyl)acrylamide, (2E)-N-[2-(5-HYDROXY-1H-INDOL-3-YL)ETHYL]-3-(4-HYDROXYPHENYL)PROP-2-ENAMIDE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.4 |
| 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 | O=C/C=C/cccccc6))O)))))))NCCcc[nH]cc5ccO)cc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Indoles and derivatives |
| Description | Constituent of dried Amorphophallus konjac (devil's tongue). Nb-cis-p-Coumaroylserotonin is found in root vegetables. |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)NCCC1CNC2CCCCC12 |
| Classyfire Subclass | Tryptamines and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 446.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O42713, P23219, P35354, P07265, P27338 |
| Iupac Name | (E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enamide |
| Prediction Hob | 1.0 |
| Class | Indoles and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Target Id | NPT582 |
| Xlogp | 2.2 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Tryptamines and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H18N2O3 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLZPAFGVOWCVMG-FPYGCLRLSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.1052631578947368 |
| Logs | -3.536 |
| Rotatable Bond Count | 5.0 |
| State | Solid |
| Logd | 2.941 |
| Synonyms | Nb-cis-p-Coumaroylserotonin, Ipobscurine A, N6-cis-P-Coumaroylserotonin, Nb-p-Coumaroylserotonin, Nb-trans-p-Coumaroylserotonin, N-(p-Coumaroyl)serotonin, 4-Coumaroylserotonin, p-C-Serotonin, (2E)-N-[2-(5-Hydroxy-1H-indol-3-yl)ethyl]-3-(4-hydroxyphenyl)prop-2-enimidate, n-p-coumaroyl serotonin |
| Substituent Name | Serotonin, Hydroxyindole, Phenylpropene, Indole, Styrene, Phenol, Benzenoid, Substituted pyrrole, Monocyclic benzene moiety, Heteroaromatic compound, Pyrrole, Azacycle, Organic 1,3-dipolar compound, Propargyl-type 1,3-dipolar organic compound, 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, c[nH]c |
| Compound Name | N-Coumaroyl serotonin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 322.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 322.132 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 322.4 |
| 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 | -4.087956800000001 |
| Inchi | InChI=1S/C19H18N2O3/c22-15-4-1-13(2-5-15)3-8-19(24)20-10-9-14-12-21-18-7-6-16(23)11-17(14)18/h1-8,11-12,21-23H,9-10H2,(H,20,24)/b8-3+ |
| Smiles | C1=CC(=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:ISBN:9788172361792 - 2. Outgoing r'ship
FOUND_INto/from Phragmites Australis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all