(-)-8-Oxotetrahydropalmatine
PubChem CID: 49769861
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| Compound Synonyms | (-)-8-oxotetrahydropalmatine |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 101.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1C2CCCCC2CC2C3CCCCC3CCC12 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | OcccCCNCc6cc%10O))))CccC6=O))cO)ccc6))O |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Protoberberine alkaloids and derivatives |
| Scaffold Graph Node Level | OC1C2CCCCC2CC2C3CCCCC3CCN12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9,10-tetrahydroxy-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H15NO5 |
| Scaffold Graph Node Bond Level | O=C1c2ccccc2CC2c3ccccc3CCN12 |
| Inchi Key | WEDCJRJAWKSVRD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | (-)-8-oxotetrahydropalmatine, (-)8-oxotetrahydropalmatine, 8-oxotetrahydropalmatine |
| Esol Class | Soluble |
| Functional Groups | cC(=O)N(C)C, cO |
| Compound Name | (-)-8-Oxotetrahydropalmatine |
| Exact Mass | 313.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.095 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 313.3 |
| 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/C17H15NO5/c19-12-2-1-9-5-11-10-7-14(21)13(20)6-8(10)3-4-18(11)17(23)15(9)16(12)22/h1-2,6-7,11,19-22H,3-5H2 |
| Smiles | C1CN2C(CC3=C(C2=O)C(=C(C=C3)O)O)C4=CC(=C(C=C41)O)O |
| 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 Anamirta Cocculus (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279