7-Hydroxy-5,4'-dimethoxyflavan
PubChem CID: 44257196
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| Compound Synonyms | 7-Hydroxy-5,4'-dimethoxyflavan, LMPK12020270, (2S)-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol, 103461-94-5 |
|---|---|
| Topological Polar Surface Area | 47.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5-methoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PVKZZNPKFFWKRA-HNNXBMFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -4.161 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.422 |
| Compound Name | 7-Hydroxy-5,4'-dimethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 286.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 286.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9820845428571428 |
| Inchi | InChI=1S/C17H18O4/c1-19-13-5-3-11(4-6-13)15-8-7-14-16(20-2)9-12(18)10-17(14)21-15/h3-6,9-10,15,18H,7-8H2,1-2H3/t15-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corynandra Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dryopteris Dilatata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Ligularia Altaica (Plant) Rel Props:Source_db:cmaup_ingredients