(2R,3R,7R)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-9-fluoro-4-hydroxy-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
PubChem CID: 122184220
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| Compound Synonyms | CHEMBL3600404 |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 873.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2R,3R,7R)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-9-fluoro-4-hydroxy-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C29H21FO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QINVJYDCNGLLNA-LOYIFYEOSA-N |
| Fcsp3 | 0.1379310344827586 |
| Logs | -4.993 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.092 |
| Compound Name | (2R,3R,7R)-7-(2,4-dihydroxyphenyl)-3-(3,5-dihydroxyphenyl)-9-fluoro-4-hydroxy-2-(4-hydroxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 532.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 532.117 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 532.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.177035815384617 |
| Inchi | InChI=1S/C29H21FO9/c30-25-28-23(20(36)11-21(38-28)18-6-5-15(32)10-19(18)35)26(37)24-22(13-7-16(33)9-17(34)8-13)27(39-29(24)25)12-1-3-14(31)4-2-12/h1-10,21-22,27,31-35,37H,11H2/t21-,22-,27+/m1/s1 |
| Smiles | C1[C@@H](OC2=C(C1=O)C(=C3[C@H]([C@@H](OC3=C2F)C4=CC=C(C=C4)O)C5=CC(=CC(=C5)O)O)O)C6=C(C=C(C=C6)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Alopecuroides (Plant) Rel Props:Source_db:cmaup_ingredients