Juglanin A
PubChem CID: 70697839
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| Compound Synonyms | Juglanin A, CHEBI:66126, 16-hydroxy-4,17-dimethoxy-2-oxatricyclo[13.2.2.1(3,7)]icosa-1(17),3(20),4,6,15,18-hexaen-10-one, 16-hydroxy-4,17-dimethoxy-2-oxatricyclo(13.2.2.1(3,7))icosa-1(17),3(20),4,6,15,18-hexaen-10-one, 16-hydroxy-4,17-dimethoxy-2-oxatricyclo(13.2.2.13,7)icosa-1(17),3,5,7(20),15,18-hexaen-10-one, 16-hydroxy-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one, Q27134647 |
|---|---|
| Topological Polar Surface Area | 65.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 454.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 16-hydroxy-4,17-dimethoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WQHLZXQHMPOZGL-UHFFFAOYSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.718 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.968 |
| Compound Name | Juglanin A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.722630061538463 |
| Inchi | InChI=1S/C21H24O5/c1-24-17-11-8-14-7-10-16(22)6-4-3-5-15-9-12-18(26-19(17)13-14)21(25-2)20(15)23/h8-9,11-13,23H,3-7,10H2,1-2H3 |
| Smiles | COC1=C2C=C(CCC(=O)CCCCC3=C(C(=C(O2)C=C3)OC)O)C=C1 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Umbelliformis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Juglans Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Onopordum Anatolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salix Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Tiliacora Triandra (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Viburnum Ayavacense (Plant) Rel Props:Source_db:cmaup_ingredients