(13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-4,10-diol
PubChem CID: 15377962
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| Compound Synonyms | CHEMBL5402370, BDBM50633753 |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 491.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-4,10-diol |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C20H23NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MAGPJVVGBCSWPF-HNNXBMFYSA-N |
| Fcsp3 | 0.4 |
| Logs | -1.817 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.41 |
| Compound Name | (13aS)-2,3,9-trimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-4,10-diol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 357.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 357.158 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 357.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.812255661538462 |
| Inchi | InChI=1S/C20H23NO5/c1-24-17-9-13-12(18(23)20(17)26-3)6-7-21-10-14-11(8-15(13)21)4-5-16(22)19(14)25-2/h4-5,9,15,22-23H,6-8,10H2,1-3H3/t15-/m0/s1 |
| Smiles | COC1=C(C(=C2CCN3CC4=C(C[C@H]3C2=C1)C=CC(=C4OC)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