(2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[2-hydroxy-2-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)ethyl]-2,3-dihydrochromen-4-one
PubChem CID: 122178789
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| Compound Synonyms | CHEMBL3581357 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[2-hydroxy-2-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)ethyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C26H30O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | RCMQOODWNSIEOO-XWJACEEYSA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -4.077 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.859 |
| Compound Name | (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-[2-hydroxy-2-(2-methyl-5-prop-1-en-2-yloxolan-2-yl)ethyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 470.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.079388070588236 |
| Inchi | InChI=1S/C26H30O8/c1-13(2)19-7-8-26(3,34-19)23(30)10-15-17(28)11-22-24(25(15)31)18(29)12-20(33-22)14-5-6-16(27)21(9-14)32-4/h5-6,9,11,19-20,23,27-28,30-31H,1,7-8,10,12H2,2-4H3/t19?,20-,23?,26?/m0/s1 |
| Smiles | CC(=C)C1CCC(O1)(C)C(CC2=C(C3=C(C=C2O)O[C@@H](CC3=O)C4=CC(=C(C=C4)O)OC)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients