(3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 14159176
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| Compound Synonyms | CHEMBL3594090 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C16H14O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GVVKSKFIFOYDOK-SECBINFHSA-N |
| Fcsp3 | 0.1875 |
| Logs | -3.647 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.469 |
| Compound Name | (3R)-3-[(3,4-dihydroxyphenyl)methyl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 302.079 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 302.079 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 302.28 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.560784763636363 |
| Inchi | InChI=1S/C16H14O6/c17-10-5-13(20)15-14(6-10)22-7-9(16(15)21)3-8-1-2-11(18)12(19)4-8/h1-2,4-6,9,17-20H,3,7H2/t9-/m1/s1 |
| Smiles | C1[C@H](C(=O)C2=C(C=C(C=C2O1)O)O)CC3=CC(=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellevalia Eigii (Plant) Rel Props:Source_db:cmaup_ingredients