Cephalosol
PubChem CID: 25180632
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| Compound Synonyms | Cephalosol, methyl 2-[(1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxofuro[3,4-c]isochromen-1-yl]acetate, methyl 2-((1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxofuro(3,4-c)isochromen-1-yl)acetate, Methyl 2-((1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxo-1H,3H,5H-furo(3,4-c)isochromen-1-yl)acetic acid, Methyl 2-[(1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxo-1H,3H,5H-furo[3,4-c]isochromen-1-yl]acetic acid, CHEBI:227091, methyl 2-[(1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxouro[3,4-c]isochromen-1-yl]acetate |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 624.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl 2-[(1S)-6-hydroxy-8-methoxy-1-methyl-3,5-dioxofuro[3,4-c]isochromen-1-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H14O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UUXIFHBKTREDJD-INIZCTEOSA-N |
| Fcsp3 | 0.3125 |
| Logs | -3.689 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.963 |
| Compound Name | Cephalosol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 334.069 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.069 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 334.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.473469333333333 |
| Inchi | InChI=1S/C16H14O8/c1-16(6-10(18)22-3)12-8-4-7(21-2)5-9(17)11(8)14(19)23-13(12)15(20)24-16/h4-5,17H,6H2,1-3H3/t16-/m0/s1 |
| Smiles | C[C@@]1(C2=C(C(=O)O1)OC(=O)C3=C2C=C(C=C3O)OC)CC(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Inula Helenium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Maytenus Mossambicensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pinellia Pedatisecta (Plant) Rel Props:Source_db:cmaup_ingredients