(5S,5aS,11bS,11cS)-9-hydroxy-5,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one
PubChem CID: 15214954
Connections displayed (default: 10).
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| Topological Polar Surface Area | 68.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (5S,5aS,11bS,11cS)-9-hydroxy-5,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C18H21NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOFVRVTXKMQUBA-MWDXBVQZSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.603 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.076 |
| Compound Name | (5S,5aS,11bS,11cS)-9-hydroxy-5,10-dimethoxy-1-methyl-2,3,5,5a,11b,11c-hexahydroisochromeno[3,4-g]indol-7-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 331.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 331.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 331.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6152816000000003 |
| Inchi | InChI=1S/C18H21NO5/c1-19-5-4-9-6-14(23-3)17-15(16(9)19)10-8-13(22-2)12(20)7-11(10)18(21)24-17/h6-8,14-17,20H,4-5H2,1-3H3/t14-,15-,16+,17+/m0/s1 |
| Smiles | CN1CCC2=C[C@@H]([C@@H]3[C@H]([C@@H]21)C4=CC(=C(C=C4C(=O)O3)O)OC)OC |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aralia Subcapitata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pittosporum Eugenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteroxygonum Giraldii (Plant) Rel Props:Source_db:cmaup_ingredients