Microcarpine
PubChem CID: 54611245
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| Compound Synonyms | Microcarpine, NSC381834, NSC-381834 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 86.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC(CC2CCC3CCCC3C2)C2CCCCC12 |
| Np Classifier Class | Tetrahydroisoquinoline alkaloids |
| Deep Smiles | COccOC))cccc6C=O)O/C/5=C/ccCCNC)C))))cccc6O))OCO5 |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Isocoumarans |
| Scaffold Graph Node Level | OC1OC(CC2CCC3OCOC3C2)C2CCCCC12 |
| Classyfire Subclass | Isobenzofuranones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 653.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (3E)-3-[[6-[2-(dimethylamino)ethyl]-4-hydroxy-1,3-benzodioxol-5-yl]methylidene]-6,7-dimethoxy-2-benzofuran-1-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H23NO7 |
| Scaffold Graph Node Bond Level | O=C1OC(=Cc2ccc3c(c2)OCO3)c2ccccc21 |
| Inchi Key | JUQYFQUYIWWESV-MHWRWJLKSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | microcarpine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, c/C=C1ccC(=O)O1, c1cOCO1, cO, cOC |
| Compound Name | Microcarpine |
| Exact Mass | 413.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 413.147 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 413.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO7/c1-23(2)8-7-12-9-17-21(29-11-28-17)19(24)14(12)10-16-13-5-6-15(26-3)20(27-4)18(13)22(25)30-16/h5-6,9-10,24H,7-8,11H2,1-4H3/b16-10+ |
| Smiles | CN(C)CCC1=CC2=C(C(=C1/C=C/3\C4=C(C(=C(C=C4)OC)OC)C(=O)O3)O)OCO2 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tyrosine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Fumaria Parviflora (Plant) Rel Props:Reference:ISBN:9788172362300