CID 101404949
PubChem CID: 101404949
Connections displayed (default: 10).
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| Topological Polar Surface Area | 60.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 862.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-hydroxy-9,10-dimethoxy-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Target Id | NPT1604 |
| Xlogp | 1.1 |
| Is Pains | False |
| Molecular Formula | C19H18NO4+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | HVTCKKMWZDDWOY-UHFFFAOYSA-O |
| Fcsp3 | 0.2105263157894736 |
| Rotatable Bond Count | 2.0 |
| Compound Name | CID 101404949 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 324.124 |
| Formal Charge | 1.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 324.124 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 324.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2459072000000004 |
| Inchi | InChI=1S/C19H17NO4/c1-23-18-4-3-11-7-15-13-9-17(22)16(21)8-12(13)5-6-20(15)10-14(11)19(18)24-2/h3-4,7-10,22H,5-6H2,1-2H3/p+1 |
| Smiles | COC1=C(C2=C[NH+]3CCC4=CC(=O)C(=CC4=C3C=C2C=C1)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coptis Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coptis Deltoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Coptis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coptis Teeta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Paratinospora Sagittata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Phellodendron Amurense (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Phellodendron Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tinospora Capillipes (Plant) Rel Props:Source_db:cmaup_ingredients