Altholactone
PubChem CID: 442513
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| Compound Synonyms | ALTHOLACTONE, Goniothalenol, 65408-91-5, (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one, CHEBI:5522, CHEMBL512401, DTXSID90331855, (+)-Altholactone, C09930, 2-phenyl-3-hydroxy-6,7-dihydro-furano-pyrone, AC1L9CZK, (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro(3,2-b)pyran-5-one, DTXCID40282949, HY-N2863, ZINC04098425, AKOS032948434, FS-9444, Altholactone, >=95% (LC/MS-ELSD), DA-60957, 2-Phenyl-3-hydroxy-6,7-dihydrofuranopyrone, CS-0023442, AN-459/21174009, Q27106790 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 17.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2R,3R,3aS,7aS)-3-hydroxy-2-phenyl-2,3,3a,7a-tetrahydrofuro[3,2-b]pyran-5-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C13H12O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZKIRVBNLJKGIEM-WKSBVSIWSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.166 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.162 |
| Compound Name | Altholactone |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 232.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 232.23 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0168334705882347 |
| Inchi | InChI=1S/C13H12O4/c14-10-7-6-9-13(17-10)11(15)12(16-9)8-4-2-1-3-5-8/h1-7,9,11-13,15H/t9-,11+,12+,13+/m0/s1 |
| Smiles | C1=CC=C(C=C1)[C@@H]2[C@H]([C@H]3[C@@H](O2)C=CC(=O)O3)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Goniothalamus Arvensis (Plant) Rel Props:Source_db:npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Goniothalamus Leiocarpus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Saussurea Costus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all