Betagarin
PubChem CID: 442261
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Betagarin, 60132-69-6, UNII-3BFX11EU44, 3BFX11EU44, 2',5-Dimethoxy-6,7-methylenedioxyflavanone, (S)-, (6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one, 8H-1,3-Dioxolo(4,5-g)(1)benzopyran-8-one, 6,7-dihydro-9-methoxy-6-(2-methoxyphenyl)-, (6S)-, 5,2'-Dimethoxy-6,7-methylenedioxyflavanone, C09479, CHEBI:27679, DTXSID80331783, LMPK12140599, Q27103260, (6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-8H-[1,3]dioxolo[4,5-g]chromen-8-one |
|---|---|
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 468.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (6S)-9-methoxy-6-(2-methoxyphenyl)-6,7-dihydro-[1,3]dioxolo[4,5-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H16O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IHPVFYLOGNNZLA-ZDUSSCGKSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -4.865 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.965 |
| Compound Name | Betagarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7233840000000007 |
| Inchi | InChI=1S/C18H16O6/c1-20-12-6-4-3-5-10(12)13-7-11(19)16-14(24-13)8-15-17(18(16)21-2)23-9-22-15/h3-6,8,13H,7,9H2,1-2H3/t13-/m0/s1 |
| Smiles | COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Soongaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arbutus Unedo (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Beta Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all