Homochelidonine
PubChem CID: 164609
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| Compound Synonyms | Homochelidonine, 476-33-5, A-ALLOCRYPTOPINE, alpha-Homochelidonine, EINECS 207-505-7, UNII-ZP901RX893, NORCHELIDONINE, ZP901RX893, (+/-)-Homochelidonine, (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol, (+)-HOMOCHELIDONINE, HOMOCHELIDONINE, (+)-, DTXSID20197209, (1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDIN-5-OL, 4B,5,6,11B,12,13-HEXAHYDRO-1,2-DIMETHOXY-12-METHYL-, (4BR,5S,11BS)-, ?-Homochelidonine, HOMOCHELIDONINE [MI], .ALPHA.-HOMOCHELIDONINE, CHEMBL5273689, SCHEMBL13998253, CHEBI:31025, DTXCID80119700, Homochelidonine (6CI,7CI,8CI), FH65799, NS00031711, Q27114075, (1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDIN-5-OL, 4B,5,6,11B,12,13-HEXAHYDRO-1,2-DIMETHOXY-12-METHYL-, (4BR-(4B.ALPHA.,5.BETA.,11B.ALPHA.))-, (1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDIN-5-OL, 4B,5,6,11B,12,13-HEXAHYDRO-1,2-DIMETHOXY-12-METHYL-, (4BR-(4Balpha,5beta,11Balpha))-, (4BR-(4B.ALPHA.,5.BETA.,11B.ALPHA.))-4B,5,6,11B,12,13-HEXAHYDRO-1,2-DIMETHOXY-12-METHYL(1,3)BENZODIOXOLO(5,6-C)PHENANTHRIDIN-5-OL, (4BR-(4balpha,5beta,11balpha))-4b,5,6,11b,12,13-hexahydro-1,2-dimethoxy-12-methyl(1,3)benzodioxolo(5,6-c)phenanthridin-5-ol, 207-505-7 |
|---|---|
| Topological Polar Surface Area | 60.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 547.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4bR,5S,11bS)-1,2-dimethoxy-12-methyl-5,6,11b,13-tetrahydro-4bH-[1,3]benzodioxolo[5,6-c]phenanthridin-5-ol |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C21H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MADYLZJCRKUBIK-RYGJVYDSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.573 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.748 |
| Compound Name | Homochelidonine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 369.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 369.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 369.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7699742888888896 |
| Inchi | InChI=1S/C21H23NO5/c1-22-9-14-12(4-5-16(24-2)21(14)25-3)19-15(23)6-11-7-17-18(27-10-26-17)8-13(11)20(19)22/h4-5,7-8,15,19-20,23H,6,9-10H2,1-3H3/t15-,19-,20+/m0/s1 |
| Smiles | CN1CC2=C(C=CC(=C2OC)OC)[C@@H]3[C@H]1C4=CC5=C(C=C4C[C@@H]3O)OCO5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all