Spinosine
PubChem CID: 177294
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Spinosine, 175274-51-8, (13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol, (S)-2,3-Dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-10,11-diol, 6H-Dibenzo(a,g)quinolizine-10,11-diol, 5,8,13,13a-tetrahydro-2,3-dimethoxy-, (13aS)-, 6H-Dibenzo(a,g)quinolizine-10,11-diol, 5,8,13,13a-tetrahydro-2,3-dimethoxy-, (S)-, S-(-)-Spinosine, (13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino(2,1-b)isoquinoline-10,11-diol, SCHEMBL123459, DTXSID20938639, CHEBI:191167 |
|---|---|
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 447.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-10,11-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H21NO4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VAKIESMDOCVMDV-HNNXBMFYSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -1.615 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.758 |
| Compound Name | Spinosine |
| 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 | -3.7457056000000004 |
| Inchi | InChI=1S/C19H21NO4/c1-23-18-8-11-3-4-20-10-13-7-17(22)16(21)6-12(13)5-15(20)14(11)9-19(18)24-2/h6-9,15,21-22H,3-5,10H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=C(C=C2[C@@H]3CC4=CC(=C(C=C4CN3CCC2=C1)O)O)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Squamosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all