(R)-N-Methylcoclaurine
PubChem CID: 440595
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| Compound Synonyms | (R)-N-Methylcoclaurine, 5096-70-8, N-Methylcoclaurine, (-)-N-methylcoclaurine, 1betaH-Coclaurine, 2-methyl-, (1R)-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, (-)-1(R)-N-Methylcoclaurine, C05243, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-((4-hydroxyphenyl)methyl)-6-methoxy-2-methyl-, (R)-, (R)-1,2,3,4-Tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-7-isoquinolinol, AC1L99LI, SCHEMBL18179206, CHEBI:16387, DTXSID80198974, 2-METHYL-1BETAH-COCLAURINE, HY-N7717, AKOS040762086, FS-8824, DA-66141, CS-0135675, Q27101882, (1R)-1-(4-hydroxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, 7-Isoquinolinol, 1,2,3,4-tetrahydro-1-[(4-hydroxyphenyl)methyl]-6-methoxy-2-methyl-, (1R)- |
|---|---|
| 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 | COcccCCN[C@@H]c6cc%10O))))Ccccccc6))O)))))))C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 356.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1R)-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-MRXNPFEDSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -1.751 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.737 |
| Synonyms | n-methyl coclaurine, n-methylcoclaurine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | (R)-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 | -3.823179963636364 |
| 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/t16-/m1/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@H]1CC3=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 Aglaia Odorata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artabotrys Hexapetalus (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 3. Outgoing r'ship
FOUND_INto/from Cercidiphyllum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cocculus Laurifolius (Plant) Rel Props:Reference:ISBN:9770972795006 - 5. Outgoing r'ship
FOUND_INto/from Corydalis Stricta (Plant) Rel Props:Reference:ISBN:9788185042114 - 6. Outgoing r'ship
FOUND_INto/from Eclipta Erecta (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2012.751559 - 8. Outgoing r'ship
FOUND_INto/from Magnolia Obovata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Phoenix Dactylifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Prunus Humilis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 13. Outgoing r'ship
FOUND_INto/from Solanum Lasiocarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 14. Outgoing r'ship
FOUND_INto/from Sophora Tetraptera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all