(2S)-8,5'-dihydroxy-7,3',4'-trimethoxyflavan
PubChem CID: 44567056
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| Compound Synonyms | (2S)-8,5'-dihydroxy-7,3',4'-trimethoxyflavan, CHEMBL448821, DTXSID001128938, 133342-96-8, 2H-1-Benzopyran-8-ol, 3,4-dihydro-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 77.4 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 24.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 405.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(3-hydroxy-4,5-dimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C18H20O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOKBMBGIUIOXRB-ZDUSSCGKSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.839 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.993 |
| Compound Name | (2S)-8,5'-dihydroxy-7,3',4'-trimethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 332.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 332.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9091823999999997 |
| Inchi | InChI=1S/C18H20O6/c1-21-14-7-5-10-4-6-13(24-17(10)16(14)20)11-8-12(19)18(23-3)15(9-11)22-2/h5,7-9,13,19-20H,4,6H2,1-3H3/t13-/m0/s1 |
| Smiles | COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)OC)OC)O)C=C1)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Muntingia Calabura (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all