Tabernoschizine
PubChem CID: 6602271
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| Compound Synonyms | Tabernoschizine, Gomezine, Apparicine, LCVACABZTLIWCE-MIJQFGFMSA-N, (13R,14Z)-14-Ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene, 2,5-Ethano-2H-azocino[4,3-b]indole, 4-ethylidene-1,3,4,5,6,7-hexahydro-6-methylene-, (+)- |
|---|---|
| Topological Polar Surface Area | 19.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (13R,14Z)-14-ethylidene-12-methylidene-1,10-diazatetracyclo[11.2.2.03,11.04,9]heptadeca-3(11),4,6,8-tetraene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H20N2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LCVACABZTLIWCE-MIJQFGFMSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -2.891 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.657 |
| Compound Name | Tabernoschizine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 264.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.163 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 264.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.5383064 |
| Inchi | InChI=1S/C18H20N2/c1-3-13-10-20-9-8-14(13)12(2)18-16(11-20)15-6-4-5-7-17(15)19-18/h3-7,14,19H,2,8-11H2,1H3/b13-3+/t14-/m0/s1 |
| Smiles | C/C=C/1\CN2CC[C@H]1C(=C)C3=C(C2)C4=CC=CC=C4N3 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vinca Erecta (Plant) Rel Props:Source_db:cmaup_ingredients