(1S,6S,9R,12S,16R)-16-hydroxy-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,13-diene-3,8-dione
PubChem CID: 163047287
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 82.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 618.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1S,6S,9R,12S,16R)-16-hydroxy-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,13-diene-3,8-dione |
| Prediction Hob | 1.0 |
| Xlogp | -0.4 |
| Molecular Formula | C15H16O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OCGYLDMOMJPICI-AOLZUGRHSA-N |
| Fcsp3 | 0.6 |
| Logs | -2.868 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.235 |
| Compound Name | (1S,6S,9R,12S,16R)-16-hydroxy-4,13-dimethyl-2,7,15-trioxatetracyclo[10.2.1.16,9.01,5]hexadeca-4,13-diene-3,8-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 292.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.095 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 292.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4190794000000002 |
| Inchi | InChI=1S/C15H16O6/c1-6-5-15-10(7(2)13(17)21-15)12-11(16)8(14(18)19-12)3-4-9(6)20-15/h5,8-9,11-12,16H,3-4H2,1-2H3/t8-,9+,11-,12+,15+/m1/s1 |
| Smiles | CC1=C[C@@]23C(=C(C(=O)O2)C)[C@H]4[C@@H]([C@@H](CC[C@@H]1O3)C(=O)O4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Subcuneatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Castanea Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Elaphoglossum Lindbergii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ferula Ammoniacum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Leucocarpus Perfoliatus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pistacia Atlantica (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rapanea Neurophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Rogeria Adenophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Scrophularia Buergeriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stemodia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Trifolium Hybridum (Plant) Rel Props:Source_db:cmaup_ingredients