Caruilignan D
PubChem CID: 10850329
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| Compound Synonyms | Caruilignan D, (3R,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo(3,4-c)furan-6-one, (3R,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one, CHEMBL4574027, CHEBI:218522, (3R,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-uro[3,4-c]uran-6-one |
|---|---|
| Topological Polar Surface Area | 74.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 359.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3R,3aR,6aR)-3-(4-hydroxy-3,5-dimethoxyphenyl)-3,3a,4,6a-tetrahydro-1H-furo[3,4-c]furan-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C14H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AUXYOVQIZNPKSO-RVBZMBCESA-N |
| Fcsp3 | 0.5 |
| Logs | -4.508 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.458 |
| Compound Name | Caruilignan D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 280.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 280.27 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1435112 |
| Inchi | InChI=1S/C14H16O6/c1-17-10-3-7(4-11(18-2)12(10)15)13-8-5-20-14(16)9(8)6-19-13/h3-4,8-9,13,15H,5-6H2,1-2H3/t8-,9-,13-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@H]2[C@H]3COC(=O)[C@H]3CO2 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients