(2S)-7,8,3',4',5'-pentamethoxyflavan
PubChem CID: 23730738
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| Compound Synonyms | (2S)-7,8,3',4',5'-pentamethoxyflavan, CHEMBL459239, DTXSID101147016, 133342-91-3, (2S)-3,4-Dihydro-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-2H-1-benzopyran |
|---|---|
| Topological Polar Surface Area | 55.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 419.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S)-7,8-dimethoxy-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-chromene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C20H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PAGHIDUEYGMXRM-AWEZNQCLSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.334 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.264 |
| Compound Name | (2S)-7,8,3',4',5'-pentamethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.332155661538462 |
| Inchi | InChI=1S/C20H24O6/c1-21-15-9-7-12-6-8-14(26-18(12)20(15)25-5)13-10-16(22-2)19(24-4)17(11-13)23-3/h7,9-11,14H,6,8H2,1-5H3/t14-/m0/s1 |
| Smiles | COC1=C(C2=C(CC[C@H](O2)C3=CC(=C(C(=C3)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