Hyuganin D
PubChem CID: 10317265
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| Compound Synonyms | Hyuganin D, 77331-76-1, [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate, SERAVSHANIN, CHEMBL70302, HY-N4022, AKOS032962681, FS-10662, CS-0024462 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 651.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(9R,10R)-9-acetyloxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-10-yl] 2-methylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BUTUNJHEBGRWGK-QZTJIDSGSA-N |
| Fcsp3 | 0.45 |
| Logs | -3.971 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.739 |
| Compound Name | Hyuganin D |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9242858740740743 |
| Inchi | InChI=1S/C20H22O7/c1-10(2)19(23)26-17-15-13(27-20(4,5)18(17)24-11(3)21)8-6-12-7-9-14(22)25-16(12)15/h6-10,17-18H,1-5H3/t17-,18-/m1/s1 |
| Smiles | CC(C)C(=O)O[C@H]1[C@H](C(OC2=C1C3=C(C=C2)C=CC(=O)O3)(C)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Decursiva (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Angelica Furcijuga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Levisticum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Praeruptorum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Prionosciadium Watsoni (Plant) Rel Props:Source_db:cmaup_ingredients