Forsythialan B
PubChem CID: 44453332
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| Compound Synonyms | FORSYTHIALAN B, (3,4-dimethoxyphenyl)-((3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methanone, (3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone, CHEMBL404194 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 513.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (3,4-dimethoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.9 |
| Molecular Formula | C21H24O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KTIPQHCMSXAIBC-XGHQBKJUSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.078 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.29 |
| Compound Name | Forsythialan B |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 388.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.152 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.275122057142858 |
| Inchi | InChI=1S/C21H24O7/c1-25-15-7-13(6-14(23)9-15)21-16(10-22)17(11-28-21)20(24)12-4-5-18(26-2)19(8-12)27-3/h4-9,16-17,21-23H,10-11H2,1-3H3/t16-,17-,21+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C(=O)[C@H]2CO[C@@H]([C@H]2CO)C3=CC(=CC(=C3)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Forsythia Suspense (Plant) Rel Props:Source_db:npass_chem_all