Dehydrocorybulbine
PubChem CID: 5316439
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| Compound Synonyms | Dehydrocorybulbine, 59870-72-3, 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol, CHEMBL3343658, 3-Hydroxy-2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[3,2-a]isoquinolin-7-ium, 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino(2,1-b)isoquinolin-7-ium-3-ol, 2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino(2,1-b)isoquinolin-7-ium-3-one, 2,9,10-trimethoxy-13-methyl-6,7-dihydro-5H-isoquinolino[2,1-b]isoquinolin-7-ium-3-one, Dehydrocorybulbine chloride, SCHEMBL16804538, DTXSID301045755, JCA87072, BDBM50030258, Q15634034 |
|---|---|
| Topological Polar Surface Area | 51.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P03469 |
| Iupac Name | 2,9,10-trimethoxy-13-methyl-5,6-dihydroisoquinolino[2,1-b]isoquinolin-7-ium-3-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H22NO4+ |
| Prediction Swissadme | 1.0 |
| Inchi Key | XWCVASCMRTXXRY-UHFFFAOYSA-O |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.902 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.359 |
| Compound Name | Dehydrocorybulbine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 352.155 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 352.155 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 352.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.490811230769231 |
| Inchi | InChI=1S/C21H21NO4/c1-12-14-5-6-18(24-2)21(26-4)16(14)11-22-8-7-13-9-17(23)19(25-3)10-15(13)20(12)22/h5-6,9-11H,7-8H2,1-4H3/p+1 |
| Smiles | CC1=C2C=CC(=C(C2=C[N+]3=C1C4=CC(=C(C=C4CC3)O)OC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Corydalis Turtschaninovii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Corydalis Yanhusuo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all