methyl (1S,4aS,5aS,6S,10aS)-5'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate
PubChem CID: 21586657
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| Compound Synonyms | SCHEMBL1652366 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COcccccc6)[C@]CCN[C@H]5C[C@H][C@@H]C6)[C@H]C)OC=C6C=O)OC))))))))))))))C=O)N5 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 739.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aS,5aS,6S,10aS)-5'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 1.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H26N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 |
| Inchi Key | HSEWZVYXOFZIMV-IHGKUHQXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | palmirine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cNC(C)=O, cOC |
| Compound Name | methyl (1S,4aS,5aS,6S,10aS)-5'-methoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate |
| Exact Mass | 398.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 398.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26N2O5/c1-12-15-10-24-7-6-22(17-8-13(27-2)4-5-18(17)23-21(22)26)19(24)9-14(15)16(11-29-12)20(25)28-3/h4-5,8,11-12,14-15,19H,6-7,9-10H2,1-3H3,(H,23,26)/t12-,14-,15-,19-,22-/m0/s1 |
| Smiles | C[C@H]1[C@@H]2CN3CC[C@@]4([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)C5=C(C=CC(=C5)OC)NC4=O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hamelia Patens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279