Bracteoline
PubChem CID: 133322
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| Compound Synonyms | Bracteoline, CHEBI:3164, (6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol, AC1L32JZ, AC1Q7A1H, ST057703, SureCN14029497, CHEMBL1316470, SCHEMBL14029497, DTXSID00948534, TNP00332, NCGC00017382-01, NCGC00017382-02, NCGC00142560-01, C09366, AK-906/21251003, Q27105969 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 62.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1CCCC3CCCC2C31 |
| Np Classifier Class | Aporphine alkaloids, Isoquinoline alkaloids |
| Deep Smiles | COcccC[C@@H]NC)CCcc6c-c%10cc%14O))))cO)cc6)OC |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Aporphines |
| Scaffold Graph Node Level | C1CCC2C(C1)CC1NCCC3CCCC2C31 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 461.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6aS)-2,9-dimethoxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline-1,10-diol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H21NO4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CC1NCCc3cccc-2c31 |
| Inchi Key | PLEOQAHCVRVCDL-ZDUSSCGKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | bracteoline |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, cO, cOC |
| Compound Name | Bracteoline |
| Exact Mass | 327.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 327.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 327.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H21NO4/c1-20-5-4-10-7-16(24-3)19(22)18-12-9-14(21)15(23-2)8-11(12)6-13(20)17(10)18/h7-9,13,21-22H,4-6H2,1-3H3/t13-/m0/s1 |
| Smiles | CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)O)OC)O)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Papaver Orientale (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Papaver Rhoeas (Plant) Rel Props:Reference:ISBN:9788185042084; ISBN:9788185042145