2,3,6,8-tetrahydroxy-1-[(6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl]xanthen-9-one
PubChem CID: 155565849
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| Compound Synonyms | CHEMBL4580552, BDBM50511103 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,6,8-tetrahydroxy-1-[(6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C28H34O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IYPFFAOTZAJYBA-RQZCQDPDSA-N |
| Fcsp3 | 0.3928571428571428 |
| Logs | -3.031 |
| Rotatable Bond Count | 9.0 |
| Logd | 3.286 |
| Compound Name | 2,3,6,8-tetrahydroxy-1-[(6E)-3-hydroxy-3,7,11-trimethyldodeca-6,10-dienyl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 482.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.943952600000001 |
| Inchi | InChI=1S/C28H34O7/c1-16(2)7-5-8-17(3)9-6-11-28(4,34)12-10-19-24-23(15-21(31)26(19)32)35-22-14-18(29)13-20(30)25(22)27(24)33/h7,9,13-15,29-32,34H,5-6,8,10-12H2,1-4H3/b17-9+ |
| Smiles | CC(=CCC/C(=C/CCC(C)(CCC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O)/C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Cowa (Plant) Rel Props:Source_db:cmaup_ingredients