(8R,9R)-5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one
PubChem CID: 25195224
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| Compound Synonyms | CHEMBL557289 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (8R,9R)-5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.4 |
| Molecular Formula | C26H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DTTYOIOSVDOSOG-JWQCQUIFSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.17 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.798 |
| Compound Name | (8R,9R)-5-hydroxy-3-(4-hydroxyphenyl)-8-(2-hydroxypropan-2-yl)-9-methoxy-6-(3-methylbut-2-enyl)-8,9-dihydrofuro[2,3-h]chromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.936006478787879 |
| Inchi | InChI=1S/C26H28O7/c1-13(2)6-11-16-20(28)18-21(29)17(14-7-9-15(27)10-8-14)12-32-23(18)19-22(16)33-25(24(19)31-5)26(3,4)30/h6-10,12,24-25,27-28,30H,11H2,1-5H3/t24-,25-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C3=C1O[C@H]([C@@H]3OC)C(C)(C)O)OC=C(C2=O)C4=CC=C(C=C4)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all