Talatisamine
PubChem CID: 159891
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| Compound Synonyms | Talatisamine, Talatizamine, 20501-56-8, 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol, 20-Ethyl-1,16-dimethoxy-4-(methoxymethyl)aconitane-8,14-diol, NSC624752, 20-Ethyl-1-alpha,16-beta-dimethoxy-4-(methoxymethyl)aconitane-8,14-alpha-diol, Oprea1_414489, Oprea1_641604, ethyl-dimethoxy-(methoxymethyl)[?]diol, FT73899, Aconitane-8,14-diol, 20-ethyl-1,16-dimethoxy-4-(methoxymethyl)-, (1-alpha,14-alpha,16-beta)-, DA-67909, 1ST156808, 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.1(2),?.0(1),(1)?.0(3),?.0(1)(3),(1)?]nonadecane-4,8-diol |
|---|---|
| Topological Polar Surface Area | 71.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 720.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,8-diol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | 0.9 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C24H39NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDCURAWBZJMFIK-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.201 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.943 |
| Compound Name | Talatisamine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 421.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 421.283 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 421.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -2.697083600000001 |
| Inchi | InChI=1S/C24H39NO5/c1-5-25-11-22(12-28-2)7-6-18(30-4)24-14-8-13-16(29-3)10-23(27,19(14)20(13)26)15(21(24)25)9-17(22)24/h13-21,26-27H,5-12H2,1-4H3 |
| Smiles | CCN1CC2(CCC(C34C2CC(C31)C5(CC(C6CC4C5C6O)OC)O)OC)COC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Aconitane-type diterpenoid alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Carmichaelii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Aconitum Ciliare (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Aconitum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aconitum Kusnezoffii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Aconitum Triphyllum (Plant) Rel Props:Source_db:cmaup_ingredients