Fruticosamine
PubChem CID: 23279773
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| Compound Synonyms | fruticosamine, 14058-44-7, CHEMBL96904, (3aR,10bR)-2,3,4,5,11,12-Hexahydro-5alpha-hydroxy-14-oxo-6H,13aalphaH-3aalpha,5aalpha-ethano-4beta,11beta-methano-1H-indol, methyl (1R,2S,3R,11S,12S,13R,15R)-12-hydroxy-14-oxo-10,17-diazaheptacyclo[9.9.2.01,13.02,17.03,11.03,15.04,9]docosa-4,6,8-triene-10-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 70.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CC34CCC25CCCC2CC1C3(C1CCCCC1C4)C25 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)Ncccccc6[C@][C@]9CC[C@][C@H][C@@H]6O))C=O)[C@H]8CN[C@H]%117)CCC9 |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Aspidofractine alkaloids |
| Scaffold Graph Node Level | OC1C2CC34CCC25CCCN2CC1C3(C1CCCCC1N4)C25 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 801.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,2S,3R,11S,12S,13R,15R)-12-hydroxy-14-oxo-10,17-diazaheptacyclo[9.9.2.01,13.02,17.03,11.03,15.04,9]docosa-4,6,8-triene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H24N2O4 |
| Scaffold Graph Node Bond Level | O=C1C2CC34CCC25CCCN2CC1C3(c1ccccc1N4)C25 |
| Inchi Key | UOVOJZZNYJYZNZ-MODNEBOESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | fruticosamine |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CN(C)C, CO, cN(C)C(=O)OC |
| Compound Name | Fruticosamine |
| Exact Mass | 380.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.174 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H24N2O4/c1-28-19(27)24-14-6-3-2-5-12(14)22-13-11-23-10-4-7-20(18(22)23)8-9-21(22,24)17(26)15(20)16(13)25/h2-3,5-6,13,15,17-18,26H,4,7-11H2,1H3/t13-,15+,17+,18+,20-,21-,22+/m1/s1 |
| Smiles | COC(=O)N1C2=CC=CC=C2[C@@]34[C@]15CC[C@]67[C@@H]3N(CCC6)C[C@@H]4C(=O)[C@H]7[C@@H]5O |
| 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 Kopsia Fruticosa (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481