Ulopterol
PubChem CID: 176475
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| Compound Synonyms | Ulopterol, 28095-18-3, Peucedanol methyl ether, 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one, 6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxycoumarin, Coumarin, 6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-, (+)-Ulopterol, DTXSID00345509, 6-((2R)-2,3-dihydroxy-3-methylbutyl)-7-methoxychromen-2-one, MFCD17676155, Ulopterol, 6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxycoumarin, (R)-6-(2,3-Dihydroxy-3-methylbutyl)-7-methoxy-2H-chromen-2-one, DTXCID00296582, DTXSID20950831, 36149-96-9, HY-N0080, FP73803, DA-78768, CS-0007120, 6-(2,3-dihydroxy-3-methylbutyl)-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-[(2R)-2,3-dihydroxy-3-methylbutyl]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C15H18O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BNLKKFPQJANWMM-CYBMUJFWSA-N |
| Fcsp3 | 0.4 |
| Logs | -2.149 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.221 |
| Compound Name | Ulopterol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 278.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 278.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 278.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5265847999999997 |
| Inchi | InChI=1S/C15H18O5/c1-15(2,18)13(16)7-10-6-9-4-5-14(17)20-12(9)8-11(10)19-3/h4-6,8,13,16,18H,7H2,1-3H3/t13-/m1/s1 |
| Smiles | CC(C)([C@@H](CC1=C(C=C2C(=C1)C=CC(=O)O2)OC)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Dahurica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphne Gnidium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Eucalyptus Dives (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Peucedanum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients