(2S)-2'-hydroxy-7,8,3',4',5'-pentamethoxyflavan
PubChem CID: 44567046
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| Compound Synonyms | (2S)-2'-hydroxy-7,8,3',4',5'-pentamethoxyflavan, CHEBI:66036, 6-[(2S)-7,8-Dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol, CHEMBL459240, DTXSID301130960, 133342-92-4, Q27134540, Phenol, 6-(3,4-dihydro-7,8-dimethoxy-2H-1-benzopyran-2-yl)-2,3,4-trimethoxy-, (S)- |
|---|---|
| Topological Polar Surface Area | 75.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | 6-[(2S)-7,8-dimethoxy-3,4-dihydro-2H-chromen-2-yl]-2,3,4-trimethoxyphenol |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C20H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WULREJCBPYVGCY-ZDUSSCGKSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.894 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.894 |
| Compound Name | (2S)-2'-hydroxy-7,8,3',4',5'-pentamethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 376.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 376.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 376.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.19189988888889 |
| Inchi | InChI=1S/C20H24O7/c1-22-14-9-7-11-6-8-13(27-17(11)18(14)24-3)12-10-15(23-2)19(25-4)20(26-5)16(12)21/h7,9-10,13,21H,6,8H2,1-5H3/t13-/m0/s1 |
| Smiles | COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3O)OC)OC)OC)C=C1)OC |
| 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