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N-Methylserotonin

PubChem CID: 150885

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Compound Synonyms N-Methylserotonin, 1134-01-6, 3-[2-(methylamino)ethyl]-1H-indol-5-ol, N-Methyl Serotonin, 1H-Indol-5-ol, 3-[2-(methylamino)ethyl]-, Lopac-M-1514, MZ25L5SJ6Z, CHEBI:48294, 3-(2-(methylamino)ethyl)-1H-indol-5-ol, CHEMBL277362, 1H-Indol-5-ol, 3-(2-(methylamino)ethyl)-, DTXSID40150396, 3-(2-METHYLAMINOETHYL)-1H-INDOL-5-OL, N-Methyl-5-hydroxytryptamine, N-Methylserotonin?, Nomega-methylserotonin, 5-OH-ME-Nw Tryptamine, UNII-MZ25L5SJ6Z, Lopac0_000743, SCHEMBL1127784, DTXCID2072887, Nomega-methyl-5-hydroxytryptamine, BDBM50024202, PDSP1_001694, PDSP1_001696, PDSP2_001677, PDSP2_001679, AKOS006227847, CCG-204828, SDCCGSBI-0050721.P002, NCGC00015648-01, NCGC00015648-02, NCGC00015648-03, NCGC00015648-04, NCGC00015648-06, NCGC00142416-01, NCGC00142416-02, AS-85252, PD034352, NS00120218, C06212, Q855403
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 48.1
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC2CCCC2C1
Np Classifier Class Simple indole alkaloids
Deep Smiles CNCCcc[nH]cc5ccO)cc6
Heavy Atom Count 14.0
Pathway Kegg Map Id map00380
Classyfire Class Indoles and derivatives
Description Isolated from Citrus unshiu (satsuma mandarin) N-methylserotonin is a product of the serotonin-degradative pathway, found in urine specimens of patients with psychiatric disorders (PubMed ID 8747157 )
Scaffold Graph Node Level C1CCC2NCCC2C1
Classyfire Subclass Tryptamines and derivatives
Isotope Atom Count 0.0
Molecular Complexity 186.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P21397, O95050, P19327, P28564, P28335, P14842, Q03164, B2RXH2, O97447, P10635, P21728, Q96KQ7, P83916, P49798, Q9UBT6, P15289
Iupac Name 3-[2-(methylamino)ethyl]-1H-indol-5-ol
Prediction Hob 1.0
Class Indoles and derivatives
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Target Id NPT292, NPT48, NPT110
Xlogp 0.7
Superclass Organoheterocyclic compounds
Subclass Tryptamines and derivatives
Gsk 4 400 Rule True
Molecular Formula C11H14N2O
Scaffold Graph Node Bond Level c1ccc2[nH]ccc2c1
Prediction Swissadme 1.0
Inchi Key ASUSBMNYRHGZIG-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.2727272727272727
Logs -1.794
Rotatable Bond Count 3.0
State Solid
Logd 0.733
Synonyms 3-(2-(Methylamino)ethyl)-1H-indol-5-ol, 3-(2-Methylaminoethyl)-1H-indol-5-ol, 9CI, 3-[2-(methylamino)ethyl]-1H-indol-5-ol, 5-Hydroxy-N-omega-methyltryptamine, 5-Hydroxy-Nw-methyltryptamine, Lopac-m-1514, N-Methylserotonin, Nb-Methylserotonin, N-Methylserotonin oxalate salt, 3-[2-(Methylamino)ethyl]-1H-indol-5-ol, n-methylserotonin
Substituent Name Serotonin, Hydroxyindole, Indole, Aralkylamine, Benzenoid, Substituted pyrrole, Heteroaromatic compound, Pyrrole, Azacycle, Secondary amine, Secondary aliphatic amine, Hydrocarbon derivative, Organooxygen compound, Organonitrogen compound, Amine, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups CNC, cO, c[nH]c
Compound Name N-Methylserotonin
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 190.111
Formal Charge 0.0
Monoisotopic Mass 190.111
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 190.24
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -2.5572394857142857
Inchi InChI=1S/C11H14N2O/c1-12-5-4-8-7-13-11-3-2-9(14)6-10(8)11/h2-3,6-7,12-14H,4-5H2,1H3
Smiles CNCCC1=CNC2=C1C=C(C=C2)O
Nring 2.0
Np Classifier Biosynthetic Pathway Alkaloids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Serotonins
Np Classifier Superclass Tryptophan alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Artemisia Oranensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Aruncus Dioicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Buxus Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cabucala Madagascariensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Centaurea Amara (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Desmodium Multiflorum (Plant) Rel Props:Reference:ISBN:9770972795006
  • 7. Outgoing r'ship FOUND_IN to/from Dysoxylum Lenticellatum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Halimeda Macroloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Haplopappus Venetus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Hesperocyparis Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Kochia Trichophylla (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Phebalium Ozothamnoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Piper Futokadsura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Potentilla Multifida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Saururus Cernuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Strychnos Fendleri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Vicia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Vitex Megapotamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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