Pterosin W
PubChem CID: 90474163
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| Compound Synonyms | 62043-46-3, Pterosin W, CHEMBL4097646, DB-290150, (3R)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2,5-trimethyl-3H-inden-1-one, (R)-2,3-dihydro-3-hydroxy-6-(2-hydroxyethyl)-7-hydroxymethyl-2,2,5-trimethyl-1h-inden-1-one |
|---|---|
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 19.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-hydroxy-6-(2-hydroxyethyl)-7-(hydroxymethyl)-2,2,5-trimethyl-3H-inden-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C15H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IBIIWSKOZHHITE-CYBMUJFWSA-N |
| Fcsp3 | 0.5333333333333333 |
| Logs | -1.688 |
| Rotatable Bond Count | 3.0 |
| Logd | -0.056 |
| Compound Name | Pterosin W |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 264.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 264.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 264.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.8546744105263155 |
| Inchi | InChI=1S/C15H20O4/c1-8-6-10-12(11(7-17)9(8)4-5-16)14(19)15(2,3)13(10)18/h6,13,16-18H,4-5,7H2,1-3H3/t13-/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1CCO)CO)C(=O)C([C@@H]2O)(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Karakolicum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Coriaria Myrtifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Pteris Fauriei (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Pteris Multifida (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients