5,7,40-Trimethoxyflavan
PubChem CID: 44437744
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| Compound Synonyms | 5,7,40-trimethoxyflavan, CHEMBL240930 |
|---|---|
| Topological Polar Surface Area | 36.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 340.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dimethoxy-2-(4-methoxyphenyl)-3,4-dihydro-2H-chromene |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C18H20O4 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NODOVAFZWHOGIU-INIZCTEOSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -5.792 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.59 |
| Compound Name | 5,7,40-Trimethoxyflavan |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 300.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 300.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.191731163636363 |
| Inchi | InChI=1S/C18H20O4/c1-19-13-6-4-12(5-7-13)16-9-8-15-17(21-3)10-14(20-2)11-18(15)22-16/h4-7,10-11,16H,8-9H2,1-3H3/t16-/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CCC3=C(O2)C=C(C=C3OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erycibe Expansa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all