[(1S,8'R)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] acetate
PubChem CID: 101316764
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2C(C1)CCCC21CC2CCC3CCCC3C2C1 |
| Np Classifier Class | Isoquinoline alkaloids |
| Deep Smiles | COcccCCN[C@]c6cc%10O))))Ccc[C@H]5OC=O)C))))cOCOc5cc9)))))))))))C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Tetrahydroisoquinolines |
| Scaffold Graph Node Level | C1CCC2C(C1)CCNC21CC2CCC3OCOC3C2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,8'R)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H23NO6 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)CCNC21Cc2ccc3c(c2C1)OCO3 |
| Inchi Key | VIRGMCFNCOBYML-YADHBBJMSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | fumarophycine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, c1cOCO1, cO, cOC |
| Compound Name | [(1S,8'R)-7-hydroxy-6-methoxy-2-methylspiro[3,4-dihydroisoquinoline-1,7'-6,8-dihydrocyclopenta[g][1,3]benzodioxole]-8'-yl] acetate |
| Exact Mass | 397.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 397.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 397.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H23NO6/c1-12(24)29-21-19-14(4-5-17-20(19)28-11-27-17)10-22(21)15-9-16(25)18(26-3)8-13(15)6-7-23(22)2/h4-5,8-9,21,25H,6-7,10-11H2,1-3H3/t21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C2=C(C[C@]13C4=CC(=C(C=C4CCN3C)OC)O)C=CC5=C2OCO5 |
| 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 Fumaria Officinalis (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729