Decarboxycitrinone
PubChem CID: 10775271
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| Compound Synonyms | decarboxycitrinone, 6,8-dihydroxy-3,4,5-trimethylisochromen-1-one, CHEMBL450945, CHEBI:208621, (3r,4s)-6,8-dihydroxy-3,4,5-trimethylisocoumarin |
|---|---|
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 16.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 347.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,8-dihydroxy-3,4,5-trimethylisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C12H12O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KSXQRSIXHZOLHH-UHFFFAOYSA-N |
| Fcsp3 | 0.25 |
| Logs | -2.727 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.508 |
| Compound Name | Decarboxycitrinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 220.074 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.074 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 220.22 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0790888 |
| Inchi | InChI=1S/C12H12O4/c1-5-7(3)16-12(15)11-9(14)4-8(13)6(2)10(5)11/h4,13-14H,1-3H3 |
| Smiles | CC1=C(OC(=O)C2=C(C=C(C(=C12)C)O)O)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uvaria Chamae (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all