1,6,7-Trihydroxy-8-(3-hydroxy-3-methylbutyl)-3-methyl-2-(3-methylbut-2-enyl)xanthen-9-one
PubChem CID: 162851978
Connections displayed (default: 10).
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| Compound Synonyms | TS-07812 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,6,7-trihydroxy-8-(3-hydroxy-3-methylbutyl)-3-methyl-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.3 |
| Molecular Formula | C24H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WLBPRBAOWJHYPP-UHFFFAOYSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.589 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.308 |
| Compound Name | 1,6,7-Trihydroxy-8-(3-hydroxy-3-methylbutyl)-3-methyl-2-(3-methylbut-2-enyl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 412.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 412.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 412.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.085621733333334 |
| Inchi | InChI=1S/C24H28O6/c1-12(2)6-7-14-13(3)10-17-20(22(14)27)23(28)19-15(8-9-24(4,5)29)21(26)16(25)11-18(19)30-17/h6,10-11,25-27,29H,7-9H2,1-5H3 |
| Smiles | CC1=CC2=C(C(=C1CC=C(C)C)O)C(=O)C3=C(O2)C=C(C(=C3CCC(C)(C)O)O)O |
| 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