1,4,5,6-Tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one
PubChem CID: 10426622
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4104006, Subelliptenone F, 1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one, BDBM50268302 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Inchi Key | DUEPHQIDRAQTIM-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Compound Name | 1,4,5,6-Tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 328.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.095 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 518.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 328.3 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,4,5,6-tetrahydroxy-2-(2-methylbut-3-en-2-yl)xanthen-9-one |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.0606506666666675 |
| Inchi | InChI=1S/C18H16O6/c1-4-18(2,3)9-7-11(20)17-12(14(9)22)13(21)8-5-6-10(19)15(23)16(8)24-17/h4-7,19-20,22-23H,1H2,2-3H3 |
| Smiles | CC(C)(C=C)C1=CC(=C2C(=C1O)C(=O)C3=C(O2)C(=C(C=C3)O)O)O |
| Target Id | NPT178 |
| Xlogp | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C18H16O6 |
- 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