CID 21606566
PubChem CID: 21606566
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Clivorine, 33979-15-6, (1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate, SCHEMBL15122611, (8xi,12S,13S,14Z)-12-(acetyloxy)-4-methyl-11,16-dioxo-14,21-didehydrosenecionan-4-ium-8-olate |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 831.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4Z,6S,7S)-7-acetyloxy-4-ethenyl-6,7,14-trimethyl-3,8-dioxo-2,9-dioxa-14-azoniatricyclo[9.5.1.014,17]heptadeca-4,11-dien-17-olate |
| Prediction Hob | 1.0 |
| Xlogp | 2.0 |
| Molecular Formula | C21H27NO7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YEGVHSDONMXATH-LKVOMWJFSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.119 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.083 |
| Compound Name | CID 21606566 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 405.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 405.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 405.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.741671400000001 |
| Inchi | InChI=1S/C21H27NO7/c1-6-15-11-13(2)20(4,29-14(3)23)19(25)27-12-16-7-9-22(5)10-8-17(21(16,22)26)28-18(15)24/h6-7,11,13,17H,1,8-10,12H2,2-5H3/b15-11-/t13-,17+,20-,21?,22?/m0/s1 |
| Smiles | C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Anchusa Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clinopodium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligularia Clivorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Ligularia Fischeri (Plant) Rel Props:Source_db:cmaup_ingredients