Forsythialan A
PubChem CID: 44453412
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| Compound Synonyms | FORSYTHIALAN A, (4-hydroxy-3-methoxyphenyl)-((3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl)methanone, (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone, CHEMBL257069 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4-hydroxy-3-methoxyphenyl)-[(3R,4R,5S)-5-(3-hydroxy-5-methoxyphenyl)-4-(hydroxymethyl)oxolan-3-yl]methanone |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C20H22O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | PSOMGRNIAXLWFK-TWOQFEAHSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.855 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.072 |
| Compound Name | Forsythialan A |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 374.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 374.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0580006888888893 |
| Inchi | InChI=1S/C20H22O7/c1-25-14-6-12(5-13(22)8-14)20-15(9-21)16(10-27-20)19(24)11-3-4-17(23)18(7-11)26-2/h3-8,15-16,20-23H,9-10H2,1-2H3/t15-,16-,20+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1)O)[C@@H]2[C@H]([C@H](CO2)C(=O)C3=CC(=C(C=C3)O)OC)CO |
| 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