Codamine
PubChem CID: 20056510
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| Compound Synonyms | Codamine, 21040-59-5, L-(+)-codamine, (S)-(+)-codamine, (+)-Codamine, 392KD8X3P8, (S)-1-[(3,4-DIMETHOXYPHENYL)METHYL]-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYLISOQUINOLIN-7-OL, (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol, 7-Isoquinolinol, 1-[(3,4-dimethoxyphenyl)methyl]-1,2,3,4-tetrahydro-6-methoxy-2-methyl-, (1S)-, (S)-1-((3,4-Dimethoxyphenyl)methyl)-1,2,3,4-tetrahydro-6-methoxy-2-methylisoquinolin-7-ol, 7-ISOQUINOLINOL, 1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYL-, (1S)-, 7-desmethyllaudanosine, CODAMINE [MI], CODAMINE, (S)-, CODAMINE, (+)-, UNII-392KD8X3P8, CHEMBL251624, SCHEMBL15696578, CHEBI:145336, OKORHWXYDBSYNO-INIZCTEOSA-N, DTXSID801030735, EINECS 244-165-9, NS00051659, Q27256850, 1,2,3,4-tetrahydro-6-methoxy-2-methyl-1-veratryl-7-isoquinolinol, (1S)-1-(3,4-dimethoxybenzyl)-6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-ol, (1S)-1-((3,4-DIMETHOXYPHENYL)METHYL)-1,2,3,4-TETRAHYDRO-6-METHOXY-2-METHYL-7-ISOQUINOLINOL |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| 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)OC)))OC))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Isoquinolines and derivatives |
| Scaffold Graph Node Level | C1CCC(CC2NCCC3CCCCC32)CC1 |
| Classyfire Subclass | Benzylisoquinolines |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1S)-1-[(3,4-dimethoxyphenyl)methyl]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO4 |
| Scaffold Graph Node Bond Level | c1ccc(CC2NCCc3ccccc32)cc1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKORHWXYDBSYNO-INIZCTEOSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4 |
| Logs | -2.556 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.048 |
| Synonyms | codamine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Codamine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 343.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 343.4 |
| 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 | -4.104872200000001 |
| Inchi | InChI=1S/C20H25NO4/c1-21-8-7-14-11-19(24-3)17(22)12-15(14)16(21)9-13-5-6-18(23-2)20(10-13)25-4/h5-6,10-12,16,22H,7-9H2,1-4H3/t16-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC(=C(C=C3)OC)OC)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 Aloe Microstigma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Chrozophora Prostrata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Cocculus Pendulus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cyperus Nipponicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dalbergia Spruceana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Dendrobium Amplum (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Horsfieldia Glabra (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Nuxia Sphaerocephala (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Ocimum Filamentosum (Plant) Rel Props:Reference:ISBN:9788185042084 - 11. Outgoing r'ship
FOUND_INto/from Papaver Somniferum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all