Japonicone A
PubChem CID: 44571341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | japonicone A, ((1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-hydroxy-2',5,8a,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro(5,6,7,8,9,9a-hexahydro-3aH-benzo(f)(1)benzofuran-3,13'-5-oxatetracyclo(10.2.1.01,10.04,8)pentadec-10-ene)-15'-yl) acetate, [(1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-hydroxy-2',5,8a,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro[5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate, CHEMBL453558 |
|---|---|
| Topological Polar Surface Area | 99.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | [(1'R,2'R,3R,3aS,4'R,5R,8S,8'S,8aS,9aS,12'S,15'S)-8-hydroxy-2',5,8a,11'-tetramethyl-7'-methylidene-2,6'-dioxospiro[5,6,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-3,13'-5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene]-15'-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C32H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABKBNZZEJVKKNL-BCGFPENCSA-N |
| Fcsp3 | 0.71875 |
| Logs | -4.25 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.733 |
| Compound Name | Japonicone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 536.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 536.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 536.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.095423000000003 |
| Inchi | InChI=1S/C32H40O7/c1-14-7-8-25(34)30(6)12-24-22(11-20(14)30)32(29(36)39-24)13-31-15(2)9-23-19(16(3)28(35)38-23)10-21(31)17(4)26(32)27(31)37-18(5)33/h11,14-15,19,22-27,34H,3,7-10,12-13H2,1-2,4-6H3/t14-,15-,19+,22-,23-,24+,25+,26-,27+,30+,31-,32-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]2(C1=C[C@@H]3[C@H](C2)OC(=O)[C@]34C[C@@]56[C@@H](C[C@@H]7[C@@H](CC5=C([C@@H]4[C@@H]6OC(=O)C)C)C(=C)C(=O)O7)C)C)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Japonica (Plant) Rel Props:Source_db:cmaup_ingredients