Garcinianone B
PubChem CID: 135442127
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| Compound Synonyms | garcinianone B, 1-((2Z)-3,7-dimethylocta-2,6-dienyl)-3,6,8-trihydroxy-1-(3-methylbut-2-enyl)xanthene-2,9-dione, 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-1-(3-methylbut-2-enyl)xanthene-2,9-dione, CHEMBL452502, 599174-18-2 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 986.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[(2Z)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxy-1-(3-methylbut-2-enyl)xanthene-2,9-dione |
| Prediction Hob | 1.0 |
| Xlogp | 6.8 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FZFFGBOPCQADGY-ZDLGFXPLSA-N |
| Fcsp3 | 0.3571428571428571 |
| Logs | -3.375 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.095 |
| Compound Name | Garcinianone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.627606658823531 |
| Inchi | InChI=1S/C28H32O6/c1-16(2)7-6-8-18(5)10-12-28(11-9-17(3)4)25-23(15-21(31)27(28)33)34-22-14-19(29)13-20(30)24(22)26(25)32/h7,9-10,13-15,29-31H,6,8,11-12H2,1-5H3/b18-10- |
| Smiles | CC(=CCC/C(=C\CC1(C2=C(C=C(C1=O)O)OC3=CC(=CC(=C3C2=O)O)O)CC=C(C)C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Garcinia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients