Norpurpureine
PubChem CID: 98472
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| Compound Synonyms | NORPURPUREINE, 34272-09-8, NSC 141546, 1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4h-dibenzo[de,g]quinoline, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-, (S)-, 1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4H-dibenzo(de,g)quinoline, NSC141546, NSC-141546, DS-005373 |
|---|---|
| Topological Polar Surface Area | 58.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,9,10-pentamethoxy-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C21H25NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MXTWKFQBYULPCY-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.931 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.592 |
| Compound Name | Norpurpureine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 371.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 371.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 371.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.95617348888889 |
| Inchi | InChI=1S/C21H25NO5/c1-23-15-9-11-8-14-17-12(6-7-22-14)19(25-3)21(27-5)20(26-4)18(17)13(11)10-16(15)24-2/h9-10,14,22H,6-8H2,1-5H3 |
| Smiles | COC1=C(C=C2C(=C1)CC3C4=C(CCN3)C(=C(C(=C24)OC)OC)OC)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