Botryorhodine G
PubChem CID: 139583089
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| Compound Synonyms | Botryorhodine G, CHEBI:197546, 2,3,9-trihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one, 3,9-dihydroxy-10-(methoxymethyl)-1,7-dimethylbenzo[b][1,4]benzodioxepin-6-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 484.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,9-trihydroxy-10-(hydroxymethyl)-1,4,7-trimethylbenzo[b][1,4]benzodioxepin-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C17H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SSOWCJPLHWZECI-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -3.485 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.133 |
| Compound Name | Botryorhodine G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 332.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8612096000000005 |
| Inchi | InChI=1S/C17H16O7/c1-6-4-10(19)9(5-18)16-11(6)17(22)24-15-8(3)13(21)12(20)7(2)14(15)23-16/h4,18-21H,5H2,1-3H3 |
| Smiles | CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C(=C(C(=C3C)O)O)C)CO)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Tridentata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Heptaphylla (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcomelicope Glauca (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Stemona Japonica (Plant) Rel Props:Source_db:cmaup_ingredients