3',4'-Dihydroxy-7-methoxyflavan
PubChem CID: 14157886
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| Compound Synonyms | 3',4'-Dihydroxy-7-methoxyflavan, 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2-diol, 4-((2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2-diol, CHEBI:180155, LMPK12020244 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 322.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 4-[(2S)-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,2-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C16H16O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RFPAIRSYRWTZLD-HNNXBMFYSA-N |
| Fcsp3 | 0.25 |
| Logs | -3.588 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.256 |
| Compound Name | 3',4'-Dihydroxy-7-methoxyflavan |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 272.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 272.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 272.29 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.77436 |
| Inchi | InChI=1S/C16H16O4/c1-19-12-5-2-10-4-7-15(20-16(10)9-12)11-3-6-13(17)14(18)8-11/h2-3,5-6,8-9,15,17-18H,4,7H2,1H3/t15-/m0/s1 |
| Smiles | COC1=CC2=C(CC[C@H](O2)C3=CC(=C(C=C3)O)O)C=C1 |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Hirsutiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anthoceros Punctatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cinchona Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Clausena Suffruticosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Datura Wrightii (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Elaeocarpus Sphaericus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Helichrysum Asperum (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Lophopetalum Toxicum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Lupinus Holosericeus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Searsia Leptodictya (Plant) Rel Props:Source_db:cmaup_ingredients