Frustulosinol
PubChem CID: 11521285
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| Compound Synonyms | Frustulosinol, 2-(hydroxymethyl)-3-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol, CHEBI:203147, 63160-44-1 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 15.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 296.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(hydroxymethyl)-3-(3-methylbut-3-en-1-ynyl)benzene-1,4-diol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C12H12O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PWAULXVZWSFORA-UHFFFAOYSA-N |
| Fcsp3 | 0.1666666666666666 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Frustulosinol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 204.079 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 204.079 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 204.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0182949999999997 |
| Inchi | InChI=1S/C12H12O3/c1-8(2)3-4-9-10(7-13)12(15)6-5-11(9)14/h5-6,13-15H,1,7H2,2H3 |
| Smiles | CC(=C)C#CC1=C(C=CC(=C1CO)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eucalyptus Maideni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Trema Dielsiana (Plant) Rel Props:Source_db:cmaup_ingredients