methyl (1S,4aS,5aS,6S,10aS)-5'-hydroxy-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: 102094751
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5ccO)cc6))))))))))))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Indolizidines |
| Scaffold Graph Node Level | OC1NC2CCCCC2C12CCN1CC3COCCC3CC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,4aS,5aS,6S,10aS)-5'-hydroxy-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 | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H24N2O5 |
| Scaffold Graph Node Bond Level | O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12 |
| Inchi Key | WDOSCDMZYXDQLB-NPJJOBTJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | rumberine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, COC(=O)C(C)=COC, cNC(C)=O, cO |
| Compound Name | methyl (1S,4aS,5aS,6S,10aS)-5'-hydroxy-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 | 384.169 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.169 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 384.4 |
| 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/C21H24N2O5/c1-11-14-9-23-6-5-21(16-7-12(24)3-4-17(16)22-20(21)26)18(23)8-13(14)15(10-28-11)19(25)27-2/h3-4,7,10-11,13-14,18,24H,5-6,8-9H2,1-2H3,(H,22,26)/t11-,13-,14-,18-,21-/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)O)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