1-(3,3-Dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 89172625
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL13794916 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-(3,3-dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.9 |
| Molecular Formula | C25H30O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GDEJJIBIBXNGSB-UHFFFAOYSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.831 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.699 |
| Compound Name | 1-(3,3-Dimethylbutyl)-3,6,8-trihydroxy-2-methoxy-7-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 426.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.097149348387098 |
| Inchi | InChI=1S/C25H30O6/c1-13(2)7-8-14-16(26)11-19-21(22(14)28)23(29)20-15(9-10-25(3,4)5)24(30-6)17(27)12-18(20)31-19/h7,11-12,26-28H,8-10H2,1-6H3 |
| Smiles | CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CCC(C)(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients