Jesaconine
PubChem CID: 417761
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| Compound Synonyms | Aconine, 509-20-6, Jesaconine, 20-Ethyl-1,6,16-trimethoxy-4-(methoxymethyl)aconitane-3,8,13,14,15-pentol, NSC624741, 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol, Oprea1_403193, SCHEMBL1643265, DTXSID60871718, NSC-95098, ethyl-trimethoxy-(methoxymethyl)[?]pentol, (3R,4R,6S,7R,7aR,8R,9R,10S,11S,11aR,13R,14S)-1-ethyl-6,10,13-trimethoxy-3-(methoxymethyl)tetradecahydro-1H-3,6a,12-(epiethane[1,1,2]triyl)-7,9-methanonaphtho[2,3-b]azocine-4,8,9,11,11a-pentaol |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 878.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 11-ethyl-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,5,7,8,14-pentol |
| Prediction Hob | 0.0 |
| Class | Prenol lipids |
| Xlogp | -2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Diterpenoids |
| Molecular Formula | C25H41NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQMGCPHFHQGPIF-UHFFFAOYSA-N |
| Fcsp3 | 1.0 |
| Logs | -2.097 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.068 |
| Compound Name | Jesaconine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 499.278 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 499.278 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 499.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -0.947626200000001 |
| Inchi | InChI=1S/C25H41NO9/c1-6-26-9-22(10-32-2)12(27)7-13(33-3)24-11-8-23(30)19(28)14(11)25(31,20(29)21(23)35-5)15(18(24)26)16(34-4)17(22)24/h11-21,27-31H,6-10H2,1-5H3 |
| Smiles | CCN1CC2(C(CC(C34C2C(C(C31)C5(C6C4CC(C6O)(C(C5O)OC)O)O)OC)OC)O)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 Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients