3-[4-[[(1S)-7-(7-hydroxy-6-methoxy-2-methylisoquinolin-2-ium-8-yl)oxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde
PubChem CID: 10675588
Connections displayed (default: 10).
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| Topological Polar Surface Area | 90.6 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 964.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[4-[[(1S)-7-(7-hydroxy-6-methoxy-2-methylisoquinolin-2-ium-8-yl)oxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C37H37N2O7+ |
| Prediction Swissadme | 0.0 |
| Inchi Key | BZFIIHVFUNPNLV-PMERELPUSA-O |
| Fcsp3 | 0.2432432432432432 |
| Logs | -0.831 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.005 |
| Compound Name | 3-[4-[[(1S)-7-(7-hydroxy-6-methoxy-2-methylisoquinolin-2-ium-8-yl)oxy-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]phenoxy]-4-methoxybenzaldehyde |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 621.26 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 621.26 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 621.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7215367826086965 |
| Inchi | InChI=1S/C37H36N2O7/c1-38-14-12-26-19-35(44-5)36(41)37(29(26)21-38)46-34-20-28-25(18-32(34)43-4)13-15-39(2)30(28)16-23-6-9-27(10-7-23)45-33-17-24(22-40)8-11-31(33)42-3/h6-12,14,17-22,30H,13,15-16H2,1-5H3/p+1/t30-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C=O)OC)OC5=C6C=[N+](C=CC6=CC(=C5O)OC)C)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anaxagorea Luzonensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Argyreia Nervosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Bupleurum Scorzonerifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Carapichea Ipecacuanha (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Croton Regelianus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Elettaria Cardamomum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrina Chiriquensis (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lathyrus Aphaca (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Melianthus Major (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Phelipanche Arenaria (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Stephania Tetrandra (Plant) Rel Props:Source_db:cmaup_ingredients