Zijinlongine
PubChem CID: 131593
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| Compound Synonyms | Zijinlongine, 133086-83-6, DTXSID10927931, (12-Methoxy-4,6,7,13-tetrahydro-2H,10H,12bH-[1,3]dioxolo[4,5-g][1,3]dioxolo[7,8]isoquinolino[3,2-a]isoquinolin-12b-yl)methanol, (3-methoxy-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl)methanol, 12bH-Bis(1,3)benzodioxolo(5,6-a:4',5'-g)quinolizine-12b-methanol, 4,6,7,13-tetrahydro-12-methoxy- |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 605.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3-methoxy-5,7,17,19-tetraoxa-13-azahexacyclo[11.11.0.02,10.04,8.015,23.016,20]tetracosa-2,4(8),9,15(23),16(20),21-hexaen-1-yl)methanol |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | HTDCXQCQZYTCTE-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.184 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.391 |
| Compound Name | Zijinlongine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.718922857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-24-20-17-12(6-16-19(20)28-11-26-16)4-5-22-8-14-13(7-21(17,22)9-23)2-3-15-18(14)27-10-25-15/h2-3,6,23H,4-5,7-11H2,1H3 |
| Smiles | COC1=C2C(=CC3=C1OCO3)CCN4C2(CC5=C(C4)C6=C(C=C5)OCO6)CO |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Ptarmicoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Fritillaria Ebeiensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Oxytropis Campestris (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:cmaup_ingredients