Smeathxanthone A
PubChem CID: 11509473
Connections displayed (default: 10).
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| Compound Synonyms | smeathxanthone A, CHEMBL480158, 2-(3,7-Dimethylocta-2,6-dienyl)-1,3,5,8-tetrahydroxyxanthone, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one, 2-((2E)-3,7-dimethylocta-2,6-dienyl)-1,3,5,8-tetrahydroxyxanthen-9-one, SCHEMBL24075576, BDBM50325675, 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxy-xanthen-9-one, 2-(3,7-dimethyl-2,6-octadienyl)-1,3,5,8-tetrahydroxyxanthone, 2-[3,7-Dimethylocta-2,6-dien-1-yl]-1,3,5,8-tetrahydroxy-9H-xanthen-9-one, 864974-49-2 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11511, P10481 |
| Iupac Name | 2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,5,8-tetrahydroxyxanthen-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.9 |
| Molecular Formula | C23H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWEXJIOSYZXWGT-NTUHNPAUSA-N |
| Fcsp3 | 0.2608695652173913 |
| Logs | -2.706 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.113 |
| Compound Name | Smeathxanthone A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.369763179310345 |
| Inchi | InChI=1S/C23H24O6/c1-12(2)5-4-6-13(3)7-8-14-17(26)11-18-20(21(14)27)22(28)19-15(24)9-10-16(25)23(19)29-18/h5,7,9-11,24-27H,4,6,8H2,1-3H3/b13-7+ |
| Smiles | CC(=CCC/C(=C/CC1=C(C2=C(C=C1O)OC3=C(C=CC(=C3C2=O)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aster Bellidiastrum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Dolomiaea Souliei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Eucalyptus Camaldulensis (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Garcinia Mangostana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Halimodendron Halodendron (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Lonicera Hypoleuca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Nicotiana Sylvestris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Senecio Vellereus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Serpocaulon Triseriale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Wibelia Divaricata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all