Diaporthin
PubChem CID: 5323561
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| Compound Synonyms | Diaporthin, 10532-39-5, UNII-348G93MX9Z, 348G93MX9Z, (S)-8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one, 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one, Isocoumarin, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (+)-, 1H-2-Benzopyran-1-one, 8-hydroxy-3-(2-hydroxypropyl)-6-methoxy-, (S)-, CHEMBL4163739, DTXSID60909444, Q27256349, 8-Hydroxy-3-(2-hydroxypropyl)-6-methoxy-1H-2-benzopyran-1-one, 8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (+)-, 8-HYDROXY-3-(2-HYDROXY-PROPYL)-6-METHOXY-ISOCHROMEN-1-ONE, (S)-, NCGC00384779-01!8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one, 6512-79-4 |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 18.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 351.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 8-hydroxy-3-[(2S)-2-hydroxypropyl]-6-methoxyisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C13H14O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ORLHWDAVUBPRKN-ZETCQYMHSA-N |
| Fcsp3 | 0.3076923076923077 |
| Logs | -2.162 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.642 |
| Compound Name | Diaporthin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 250.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 250.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.1968611111111107 |
| Inchi | InChI=1S/C13H14O5/c1-7(14)3-10-5-8-4-9(17-2)6-11(15)12(8)13(16)18-10/h4-7,14-15H,3H2,1-2H3/t7-/m0/s1 |
| Smiles | C[C@@H](CC1=CC2=CC(=CC(=C2C(=O)O1)O)OC)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kandelia Candel (Plant) Rel Props:Source_db:cmaup_ingredients