Yuanhunine
PubChem CID: 128558
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| Compound Synonyms | Yuanhunine, 104387-15-7, (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol, E2JUV4TX4M, DTXSID10146443, 6H-Dibenzo(a,g)quinolizin-10-ol, 5,8,13,13a-tetrahydro-2,3,9-trimethoxy-13-methyl-, (13S-trans)-, Yuanhunine., (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinolin-10-ol, UNII-E2JUV4TX4M, DTXCID1068934, GLXC-19125, (+)-10-O-DEMETHYLCORYDALINE, AKOS040763434, FS-8284, Q15427928, (13S,13AR)-5,8,13,13A-TETRAHYDRO-2,3,9-TRIMETHOXY-13-METHYL-6H-DIBENZO(A,G)QUINOLIZIN-10-OL |
|---|---|
| Topological Polar Surface Area | 51.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (13S,13aR)-2,3,9-trimethoxy-13-methyl-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinolin-10-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.2 |
| Molecular Formula | C21H25NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVYYNJAXBCIMNG-FKIZINRSSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.337 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.258 |
| Compound Name | Yuanhunine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 355.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 355.178 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 355.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.228429261538462 |
| Inchi | InChI=1S/C21H25NO4/c1-12-14-5-6-17(23)21(26-4)16(14)11-22-8-7-13-9-18(24-2)19(25-3)10-15(13)20(12)22/h5-6,9-10,12,20,23H,7-8,11H2,1-4H3/t12-,20+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2C3=CC(=C(C=C3CCN2CC4=C1C=CC(=C4OC)O)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients