(2S)-8,2'-dihydroxy-7,3',4',5'-tetramethoxyflavan
PubChem CID: 44567055
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| Compound Synonyms | CHEMBL464693, (2S)-8,2'-dihydroxy-7,3',4',5'-tetramethoxyflavan, DTXSID701125016, 133342-95-7, 2H-1-Benzopyran-8-ol, 3,4-dihydro-2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 86.6 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 448.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-2-(2-hydroxy-3,4,5-trimethoxyphenyl)-7-methoxy-3,4-dihydro-2H-chromen-8-ol |
| Prediction Hob | 1.0 |
| Xlogp | 3.0 |
| Molecular Formula | C19H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XVWADHIDSZCAFC-LBPRGKRZSA-N |
| Fcsp3 | 0.3684210526315789 |
| Logs | -4.148 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.546 |
| Compound Name | (2S)-8,2'-dihydroxy-7,3',4',5'-tetramethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.981982061538462 |
| Inchi | InChI=1S/C19H22O7/c1-22-13-8-6-10-5-7-12(26-17(10)16(13)21)11-9-14(23-2)18(24-3)19(25-4)15(11)20/h6,8-9,12,20-21H,5,7H2,1-4H3/t12-/m0/s1 |
| Smiles | COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3O)OC)OC)OC)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:npass_chem_all