Cathanneine
PubChem CID: 12302545
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| Compound Synonyms | Cathanneine, NS00094458 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 68.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CC1C3CC4CCC5CCC21C5C4C3 |
| Np Classifier Class | Aspidosperma type |
| Deep Smiles | COC=O)[C@@]O[C@H][C@][C@H]5OC=O)C))))CC))[C@H][C@@][C@H]7NC)cc5cccc6))))))))CCN5CC9 |
| Heavy Atom Count | 31.0 |
| Classyfire Class | Aspidospermatan-type alkaloids |
| Scaffold Graph Node Level | C1CCC2C(C1)NC1C3CC4C(CCN5CCC21C45)O3 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 820.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl (1R,9R,10S,11R,12S,13R,19R)-11-acetyloxy-12-ethyl-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-triene-10-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C24H30N2O5 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)NC1C3CC4C(CCN5CCC21C45)O3 |
| Inchi Key | HHQSRWIDLJYBKB-HZOXFFBXSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | cathovaline |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC, COC(C)=O, cN(C)C |
| Compound Name | Cathanneine |
| Exact Mass | 426.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| 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/C24H30N2O5/c1-5-22-17-10-12-26-13-11-23(18(22)26)15-8-6-7-9-16(15)25(3)19(23)24(31-17,21(28)29-4)20(22)30-14(2)27/h6-9,17-20H,5,10-13H2,1-4H3/t17-,18+,19-,20-,22-,23-,24+/m1/s1 |
| Smiles | CC[C@@]12[C@H]3CCN4[C@@H]1[C@]5(CC4)[C@H]([C@@]([C@@H]2OC(=O)C)(O3)C(=O)OC)N(C6=CC=CC=C56)C |
| 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 Catharanthus Roseus (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075