1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxyxanthene-2,9-dione
PubChem CID: 136716689
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| Compound Synonyms | CHEMBL3421654 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1100.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxyxanthene-2,9-dione |
| Prediction Hob | 0.0 |
| Xlogp | 8.7 |
| Molecular Formula | C33H40O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KNDULHOSEJDEEI-MSKUYSOUSA-N |
| Fcsp3 | 0.3939393939393939 |
| Logs | -2.731 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.844 |
| Compound Name | 1,1-bis[(2E)-3,7-dimethylocta-2,6-dienyl]-3,6,8-trihydroxyxanthene-2,9-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.282 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.282 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 532.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.9958409897435905 |
| Inchi | InChI=1S/C33H40O6/c1-20(2)9-7-11-22(5)13-15-33(16-14-23(6)12-8-10-21(3)4)30-28(19-26(36)32(33)38)39-27-18-24(34)17-25(35)29(27)31(30)37/h9-10,13-14,17-19,34-36H,7-8,11-12,15-16H2,1-6H3/b22-13+,23-14+ |
| Smiles | CC(=CCC/C(=C/CC1(C(=O)C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)C/C=C(/CCC=C(C)C)\C)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients