Purpureine
PubChem CID: 98473
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| Compound Synonyms | PURPUREINE, 19775-47-4, Thalicsimidin, Thalicsimidine, NSC141547, NSC 141547, 1,2,3,9,10-pentamethoxyaporphine, NSC-141547, 4H-Dibenzo(de,g)quinoline, 5,6,6a,7-tetrahydro-1,2,3,9,10-pentamethoxy-6-methyl-, (S)- |
|---|---|
| Topological Polar Surface Area | 49.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,2,3,9,10-pentamethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Is Pains | False |
| Molecular Formula | C22H27NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KMLPLPOAFAPFFE-UHFFFAOYSA-N |
| Fcsp3 | 0.4545454545454545 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Purpureine |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.189 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 385.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 385.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.321194857142857 |
| Inchi | InChI=1S/C22H27NO5/c1-23-8-7-13-18-15(23)9-12-10-16(24-2)17(25-3)11-14(12)19(18)21(27-5)22(28-6)20(13)26-4/h10-11,15H,7-9H2,1-6H3 |
| Smiles | CN1CCC2=C3C1CC4=CC(=C(C=C4C3=C(C(=C2OC)OC)OC)OC)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Annona Purpurea (Plant) Rel Props:Source_db:cmaup_ingredients