Palmarumycin CP(1)
PubChem CID: 196959
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| Compound Synonyms | Palmarumycin CP(1), Palmarumycin CP1, 159933-90-1, CHEMBL88230, 8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one, Palmarumycin derivative 1, SCHEMBL17250054, DTXSID80166774, CHEBI:226086, BDBM50218814, EN300-26619641, 5-hydroxy-4H-2',4'-dioxaspiro[naphthalene-1,3'-tricyclo[7.3.1.0,5,13]tridecane]-1'(13'),5',7',9',11'-pentaen-4-one |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8'-hydroxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C20H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LVOXAJYEGVDSQA-UHFFFAOYSA-N |
| Fcsp3 | 0.05 |
| Logs | -4.102 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.092 |
| Compound Name | Palmarumycin CP(1) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 316.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.179867733333333 |
| Inchi | InChI=1S/C20H12O4/c21-14-7-3-6-13-19(14)15(22)10-11-20(13)23-16-8-1-4-12-5-2-9-17(24-20)18(12)16/h1-11,21H |
| Smiles | C1=CC2=C3C(=C1)OC4(C=CC(=O)C5=C4C=CC=C5O)OC3=CC=C2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Curcas (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Ranunculus Cantoniensis (Plant) Rel Props:Source_db:cmaup_ingredients