Unii-DW4U480C61
PubChem CID: 72710660
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | AJACONINE, UNII-DW4U480C61, DW4U480C61, NSC 304665, 545-61-9, NSC-304665, AJACONINE [MI], DTXSID501099441, (2S,4R,4aS,5R,6aR,9R,12aS,12bR,13R)-Octahydro-4-hydroxy-9-methyl-3-methylene-5H,8H-2,4a-ethano-5,9,12a-ethanylylidene-2H-[2]benzopyrano[3,4-b]azocine-7(6aH)-ethanol, (2S-(2.ALPHA.,4.BETA.,4A.ALPHA.,5.BETA.,6A.ALPHA.,9.BETA.,12A.BETA.,12B.BETA.,13S*))-OCTAHYDRO-4-HYDROXY-9-METHYL-3-METHYLENE-5H,8H-2,4A-ETHANO-5,9,12A-ETHANYLYLIDENE-2H-(2)BENZOPYRANO(3,4-B)AZOCINE-7(6AH)-ETHANOL, 5H,8H-2,4A-ETHANO-5,9,12A-ETHANYLYLIDENE-2H-(2)BENZOPYRANO(3,4-B)AZOCINE-7(6AH)-ETHANOL, OCTAHYDRO-4-HYDROXY-9-METHYL-3-METHYLENE-, (2S,4R,4AS,5R,6AR,9R,12AS,12BR,13R)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC23CCC1CC2C12CCCC4CCC1CC3CC42 |
| Np Classifier Class | Terpenoid alkaloids |
| Deep Smiles | OCCNC[C@]C)CCC[C@][C@H]8O[C@H]C[C@H]%106))[C@@][C@H]6C[C@H]CC6))C=C)[C@H]6O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CC23CCC1CC2C12CCCC4CNC1OC3CC42 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 666.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,5R,8R,10R,11S,12R,14S,16R,17R)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C22H33NO3 |
| Scaffold Graph Node Bond Level | C=C1CC23CCC1CC2C12CCCC4CNC1OC3CC42 |
| Inchi Key | RLXRCZIALRMBJR-QSRLNDOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | ajaconine |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CN(C)[C@@H](C)OC, CO |
| Compound Name | Unii-DW4U480C61 |
| Exact Mass | 359.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 359.246 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 359.5 |
| Gi Absorption | False |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H33NO3/c1-13-14-4-7-22(18(13)25)16(10-14)21-6-3-5-20(2)12-23(8-9-24)19(21)26-17(22)11-15(20)21/h14-19,24-25H,1,3-12H2,2H3/t14-,15+,16-,17+,18+,19+,20-,21-,22+/m0/s1 |
| Smiles | C[C@@]12CCC[C@]34[C@@H]1C[C@H]([C@]56[C@H]3C[C@H](CC5)C(=C)[C@H]6O)O[C@H]4N(C2)CCO |
| Np Classifier Biosynthetic Pathway | Alkaloids, Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Pseudoalkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Consolida Ajacis (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Consolida Orientalis (Plant) Rel Props:Reference:ISBN:9788172362133 - 3. Outgoing r'ship
FOUND_INto/from Consolida Regalis (Plant) Rel Props:Reference:ISBN:9788185042145