N-Methylcoclaurine
PubChem CID: 2752274
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| Compound Synonyms | N-Methylcoclaurine, DL-N-methylcoclaurine, METHYL COCLAURINE, 1472-62-4, ( inverted exclamation markA)-N-Methylcoclaurine, 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, 1-[(4-Hydroxyphenyl)methyl]-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, Spectrum_000537, SpecPlus_000023, Spectrum3_001333, Spectrum4_001494, Spectrum5_000227, BSPBio_003085, KBioGR_002127, KBioSS_001017, DivK1c_006119, CHEMBL453292, SCHEMBL12807819, KBio1_001063, KBio2_001017, KBio2_003585, KBio2_006153, KBio3_002305, Coclaurine, N-methyl derivative of, FAA09670, BDBM50478459, AKOS004902126, NCGC00094788-01, NCGC00094788-02, HY-155879, CS-0889599, AE-508/21132042, BRD-A96046954-001-01-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CC2CCCC3CCCCC32)CC1 |
| Np Classifier Class | Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COcccCCNCc6cc%10O))))Ccccccc6))O)))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Description | (s)-n-methylcoclaurine is a member of the class of compounds known as benzylisoquinolines. Benzylisoquinolines are organic compounds containing an isoquinoline to which a benzyl group is attached (s)-n-methylcoclaurine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). (s)-n-methylcoclaurine can be found in a number of food items such as macadamia nut (m. tetraphylla), oxheart cabbage, barley, and tartary buckwheat, which makes (s)-n-methylcoclaurine a potential biomarker for the consumption of these food products. |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., P43140, P27732, Q9NPD5, Q9Y6L6 |
| Iupac Name | 1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C18H21NO3 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BOKVLBSSPUTWLV-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.809 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.787 |
| Synonyms | methyl-coclaurine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | N-Methylcoclaurine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 299.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 299.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 299.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.816930363636364 |
| Inchi | InChI=1S/C18H21NO3/c1-19-8-7-13-10-18(22-2)17(21)11-15(13)16(19)9-12-3-5-14(20)6-4-12/h3-6,10-11,16,20-21H,7-9H2,1-2H3 |
| Smiles | CN1CCC2=CC(=C(C=C2C1CC3=CC=C(C=C3)O)O)OC |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Reference:ISBN:9788172363130