2,3,6,8-tetrahydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]xanthen-9-one
PubChem CID: 155559088
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| Compound Synonyms | CHEMBL4561697, BDBM50511102 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 795.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2,3,6,8-tetrahydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]xanthen-9-one |
| Prediction Hob | 0.0 |
| Xlogp | 7.7 |
| Molecular Formula | C28H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KIIBBMRZUILYPB-XURGJTJWSA-N |
| Fcsp3 | 0.3214285714285714 |
| Logs | -2.237 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.871 |
| Compound Name | 2,3,6,8-tetrahydroxy-1-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]xanthen-9-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.713365482352941 |
| Inchi | InChI=1S/C28H32O6/c1-16(2)7-5-8-17(3)9-6-10-18(4)11-12-20-25-24(15-22(31)27(20)32)34-23-14-19(29)13-21(30)26(23)28(25)33/h7,9,11,13-15,29-32H,5-6,8,10,12H2,1-4H3/b17-9+,18-11+ |
| Smiles | CC(=CCC/C(=C/CC/C(=C/CC1=C(C(=CC2=C1C(=O)C3=C(C=C(C=C3O2)O)O)O)O)/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