Prometaphanine
PubChem CID: 91895299
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| Compound Synonyms | Prometaphanine, 6858-85-1, Prometaphanin, AKOS032962113, FS-8958 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC23CCCC12CCC1CCCCC13 |
| Np Classifier Class | Hasubanan alkaloids |
| Deep Smiles | COC=CC[C@][C@]C6=O))C[C@@H]cc6cOC))ccc6))OC))))))O)))NC)CC5 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Phenanthrenes and derivatives |
| Scaffold Graph Node Level | OC1CCCC23CCNC12CCC1CCCCC13 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 621.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,8S,10S)-8-hydroxy-3,4,12-trimethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,12-tetraen-11-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H25NO5 |
| Scaffold Graph Node Bond Level | O=C1C=CCC23CCNC12CCc1ccccc13 |
| Inchi Key | WOJRBUGBSKAUMI-CJMONDIMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | prometaphanine |
| Esol Class | Soluble |
| Functional Groups | CC=C(OC)C(C)=O, CN(C)C, CO, cOC |
| Compound Name | Prometaphanine |
| Exact Mass | 359.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 359.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C20H25NO5/c1-21-10-9-19-8-7-15(25-3)18(23)20(19,21)11-13(22)12-5-6-14(24-2)17(26-4)16(12)19/h5-7,13,22H,8-11H2,1-4H3/t13-,19+,20+/m0/s1 |
| Smiles | CN1CC[C@@]23[C@@]1(C[C@@H](C4=C2C(=C(C=C4)OC)OC)O)C(=O)C(=CC3)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 Stephania Japonica (Plant) Rel Props:Reference:ISBN:9788172363130