Cularidine
PubChem CID: 442203
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| Compound Synonyms | Cularidine, CHEBI:3956, CHEMBL455633, 5140-50-1, (10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol, C09400, DTXSID40965720, BDBM50292456, Q27106273, 9,10-Dimethoxy-1-methyl-2,3,12,12a-tetrahydro-1H-[1]benzoxepino[2,3,4-ij]isoquinolin-6-ol |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (10S)-5,6-dimethoxy-11-methyl-2-oxa-11-azatetracyclo[8.7.1.03,8.014,18]octadeca-1(17),3,5,7,14(18),15-hexaen-17-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ITGZZZYNPULRNZ-ZDUSSCGKSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -2.374 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.793 |
| Compound Name | Cularidine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9851560000000004 |
| Inchi | InChI=1S/C19H21NO4/c1-20-7-6-11-4-5-14(21)19-18(11)13(20)8-12-9-16(22-2)17(23-3)10-15(12)24-19/h4-5,9-10,13,21H,6-8H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=C3[C@@H]1CC4=CC(=C(C=C4OC3=C(C=C2)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dicentra Cucullaria (Plant) Rel Props:Source_db:cmaup_ingredients