2-(3,7-Dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one
PubChem CID: 5495932
Connections displayed (default: 10).
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| Topological Polar Surface Area | 87.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3,7-dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 6.2 |
| Is Pains | False |
| Molecular Formula | C23H24O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RJLWIAOXQDZMTB-UHFFFAOYSA-N |
| Fcsp3 | 0.2608695652173913 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 2-(3,7-Dimethylocta-2,6-dienyl)-1,3,5-trihydroxyxanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 380.162 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 380.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 380.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.510128000000001 |
| Inchi | InChI=1S/C23H24O5/c1-13(2)6-4-7-14(3)10-11-15-18(25)12-19-20(21(15)26)22(27)16-8-5-9-17(24)23(16)28-19/h5-6,8-10,12,24-26H,4,7,11H2,1-3H3 |
| Smiles | CC(=CCCC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C=CC=C3O)O)C)C |
| 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