9-Hydroxycalabaxanthone hydrate
PubChem CID: 56840489
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| Compound Synonyms | 9-Hydroxycalabaxanthone hydrate, AKOS032961984 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 717.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,9-dihydroxy-7-(3-hydroxy-3-methylbutyl)-8-methoxy-2,2-dimethylpyrano[3,2-b]xanthen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.2 |
| Molecular Formula | C24H26O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BCHPGRIFQLDQCK-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -3.522 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.013 |
| Compound Name | 9-Hydroxycalabaxanthone hydrate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 426.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 426.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 426.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.571976548387098 |
| Inchi | InChI=1S/C24H26O7/c1-23(2,28)8-6-13-18-16(10-14(25)22(13)29-5)30-17-11-15-12(7-9-24(3,4)31-15)20(26)19(17)21(18)27/h7,9-11,25-26,28H,6,8H2,1-5H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C4=C(O3)C=C(C(=C4CCC(C)(C)O)OC)O)C |
| Nring | 4.0 |
| 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