(2S)-3',7-Dihydroxy-8-methyl-4'-methoxyflavan
PubChem CID: 442358
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| Compound Synonyms | 7,3'-Dihydroxy-4'-methoxy-8-methylflavan, 87733-81-1, Fema No. 4833, 739S13W7TB, UNII-739S13W7TB, 3',7-Dihydroxy-8-methyl-4'-methoxyflavan, (-)-, 3',7-Dihydroxy-8-methyl-4'-methoxyflavan, (2S)-, (S)-2-(3-Hydroxy-4-methoxyphenyl)-8-methylchroman-7-ol, 2-(3-Hydroxy-4-methoxyphenyl)-8-methylchroman-7-ol, (S)-, 2H-1-Benzopyran-7-ol, 3,4-dihydro-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-, (2S)-, (2S)-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-1-benzopyran-7-ol, C09646, CHEBI:2244, SCHEMBL17559175, DTXSID60331807, LMPK12020239, (2S)-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol, (2S)-3',7-Dihydroxy-4'-methoxy-8-methylflavan, (2S)-3',7-Dihydroxy-8-methyl-4'-methoxyflavan, (2S)-7,3A'-Dihydroxy-4A'-methoxy-8-methylflavane, Q27105590 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 21.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3-hydroxy-4-methoxyphenyl)-8-methyl-3,4-dihydro-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.4 |
| Molecular Formula | C17H18O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVHKLOFEZNFSRF-HNNXBMFYSA-N |
| Fcsp3 | 0.2941176470588235 |
| Logs | -3.41 |
| Rotatable Bond Count | 2.0 |
| Logd | 3.355 |
| Compound Name | (2S)-3',7-Dihydroxy-8-methyl-4'-methoxyflavan |
| 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 | -4.0732845428571425 |
| Inchi | InChI=1S/C17H18O4/c1-10-13(18)6-3-11-4-7-15(21-17(10)11)12-5-8-16(20-2)14(19)9-12/h3,5-6,8-9,15,18-19H,4,7H2,1-2H3/t15-/m0/s1 |
| Smiles | CC1=C(C=CC2=C1O[C@@H](CC2)C3=CC(=C(C=C3)OC)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dracaena Draco (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lycoris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients