Daphneticin
PubChem CID: 158341
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Daphneticin, 83327-22-4, Iso-Daphnetin, CHEBI:4320, (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one, C09924, 9H-Pyrano(2,3-f)-1,4-benzodioxin-9-one, 2,3-dihydro-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-, (2R,3R)-, (2R,3R)-3-(4-Hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2H-[1,4]dioxino[2,3-h]chromen-9(3H)-one, AC1L4JR8, CHEMBL584162, DTXSID80232266, BDBM50198189, AKOS040763762, FD159679, Q27106335, (2R,3R)-3-(4-hydroxy-3,5-dimethoxy-phenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 581.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P27487 |
| Iupac Name | (2R,3R)-3-(4-hydroxy-3,5-dimethoxyphenyl)-2-(hydroxymethyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1592 |
| Xlogp | 2.1 |
| Molecular Formula | C20H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QLFQDIADUIVNRF-CRAIPNDOSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.149 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.718 |
| Compound Name | Daphneticin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 386.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 386.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6651643428571434 |
| Inchi | InChI=1S/C20H18O8/c1-24-13-7-11(8-14(25-2)17(13)23)18-15(9-21)27-20-12(26-18)5-3-10-4-6-16(22)28-19(10)20/h3-8,15,18,21,23H,9H2,1-2H3/t15-,18-/m1/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H](OC3=C(O2)C=CC4=C3OC(=O)C=C4)CO |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Daphne Odora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daphne Retusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Daphne Tangutica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all