2,3,6,8-tetrahydroxy-1-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]xanthen-9-one
PubChem CID: 155559850
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| Compound Synonyms | CHEMBL4564699, BDBM50511101 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,6,8-tetrahydroxy-1-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 8.3 |
| Molecular Formula | C33H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WPAQBGIJZUNBDV-ZGRPYONQSA-N |
| Fcsp3 | 0.4242424242424242 |
| Logs | -7.518 |
| Rotatable Bond Count | 12.0 |
| Logd | 5.859 |
| Compound Name | 2,3,6,8-tetrahydroxy-1-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 550.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 550.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 550.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.2967904 |
| Inchi | InChI=1S/C33H42O7/c1-20(2)9-6-10-21(3)11-7-12-22(4)13-8-15-33(5,39)16-14-24-29-28(19-26(36)31(24)37)40-27-18-23(34)17-25(35)30(27)32(29)38/h9,11,13,17-19,34-37,39H,6-8,10,12,14-16H2,1-5H3/b21-11+,22-13+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CCC(C)(CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O)/C)/C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients