6-(2,3-Dihydroxy-3-Methylbutyl)-5,7-Dimethoxychromen-2-One
PubChem CID: 5321961
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| Compound Synonyms | Toddalolactone, 483-90-9, 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one, MLS000728504, CHEMBL1504832, SCHEMBL16758627, HMS2228L14, HMS3357A11, AKOS015902134, NCGC00247519-01, SMR000445711, AK-693/21124011 |
|---|---|
| Topological Polar Surface Area | 85.2 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 432.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q194T2, P83916 |
| Iupac Name | 6-(2,3-dihydroxy-3-methylbutyl)-5,7-dimethoxychromen-2-one |
| Prediction Hob | 1.0 |
| Target Id | NPT48 |
| Xlogp | 1.4 |
| Molecular Formula | C16H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GLWPLQBQHWYKRK-UHFFFAOYSA-N |
| Fcsp3 | 0.4375 |
| Logs | -2.463 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.26 |
| Compound Name | 6-(2,3-Dihydroxy-3-Methylbutyl)-5,7-Dimethoxychromen-2-One |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 308.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 308.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5942096363636367 |
| Inchi | InChI=1S/C16H20O6/c1-16(2,19)13(17)7-10-11(20-3)8-12-9(15(10)21-4)5-6-14(18)22-12/h5-6,8,13,17,19H,7H2,1-4H3 |
| Smiles | CC(C)(C(CC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Toddalia Asiatica (Plant) Rel Props:Source_db:npass_chem_all