Planchol E
PubChem CID: 53350155
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| Compound Synonyms | Planchol E, 1346137-02-7, (1S,10R,11R,15R)-4,6-Dihydroxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-2,13-dione, (1S,10R,11R,15R)-4,6-dihydroxy-15-methyl-9,14,16-trioxatetracyclo(8.6.0.03,8.011,15)hexadeca-3,5,7-triene-2,13-dione, AKOS040735969 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 506.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,10R,11R,15R)-4,6-dihydroxy-15-methyl-9,14,16-trioxatetracyclo[8.6.0.03,8.011,15]hexadeca-3,5,7-triene-2,13-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C14H12O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OLEZSRAOQOUXOE-HVEUFLKGSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -2.058 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.468 |
| Compound Name | Planchol E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.058 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.058 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 292.24 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.644535171428571 |
| Inchi | InChI=1S/C14H12O7/c1-14-6(4-9(17)20-14)12-13(21-14)11(18)10-7(16)2-5(15)3-8(10)19-12/h2-3,6,12-13,15-16H,4H2,1H3/t6-,12-,13-,14+/m1/s1 |
| Smiles | C[C@]12[C@H](CC(=O)O1)[C@@H]3[C@H](O2)C(=O)C4=C(C=C(C=C4O3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Asparagus Racemosus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Phagnalon Atlanticum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Squamopappus Skutchii (Plant) Rel Props:Source_db:cmaup_ingredients