Isodaphneticin
PubChem CID: 45482320
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| Compound Synonyms | Isodaphneticin, (2S)-2,3-Dihydro-2b-(4-hydroxy-3,5-dimethoxyphenyl)-3a-(hydroxymethyl)-9H-pyrano(2,3-F)-1,4-benzodioxin-9-one, (2S)-2,3-Dihydro-2b-(4-hydroxy-3,5-dimethoxyphenyl)-3a-(hydroxymethyl)-9H-pyrano[2,3-F]-1,4-benzodioxin-9-one, (2S)-2,3-Dihydro-2I2-(4-hydroxy-3,5-dimethoxyphenyl)-3I+--(hydroxymethyl)-9H-pyrano(2,3-F)-1,4-benzodioxin-9-one, (2S)-2,3-Dihydro-2I2-(4-hydroxy-3,5-dimethoxyphenyl)-3I+--(hydroxymethyl)-9H-pyrano[2,3-F]-1,4-benzodioxin-9-one, (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano(3,2-h)(1,4)benzodioxin-9-one, (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one, CHEMBL574038, 477770-78-8 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P27487 |
| Iupac Name | (2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1592 |
| Xlogp | 2.2 |
| Molecular Formula | C19H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPQBUENVXULSQS-RDJZCZTQSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.387 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.05 |
| Compound Name | Isodaphneticin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 356.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 356.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.596430615384616 |
| Inchi | InChI=1S/C19H16O7/c1-23-14-8-11(2-5-12(14)21)17-15(9-20)25-19-13(24-17)6-3-10-4-7-16(22)26-18(10)19/h2-8,15,17,20-21H,9H2,1H3/t15-,17-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Feddei (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all