(2R,3R)-2-(2,4-Dihydroxy-phenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methyl-hexyl)-5-methoxy-chroman-4-one
PubChem CID: 10254216
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| Compound Synonyms | CHEMBL77703, BDBM50116713, (2R,3R)-2-(2,4-Dihydroxy-phenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methyl-hexyl)-5-methoxy-chroman-4-one |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 724.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | O54735, P54748 |
| Iupac Name | (2R,3R)-2-(2,4-dihydroxyphenyl)-3,7-dihydroxy-8-(5-hydroxy-5-methyl-2-prop-1-en-2-ylhexyl)-5-methoxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C26H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YWHHRFNOJTVNBI-SBCNVUAESA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -3.463 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.45 |
| Compound Name | (2R,3R)-2-(2,4-Dihydroxy-phenyl)-3,7-dihydroxy-8-(5-hydroxy-2-isopropenyl-5-methyl-hexyl)-5-methoxy-chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 472.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 472.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 472.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.827587270588237 |
| Inchi | InChI=1S/C26H32O8/c1-13(2)14(8-9-26(3,4)32)10-17-19(29)12-20(33-5)21-22(30)23(31)25(34-24(17)21)16-7-6-15(27)11-18(16)28/h6-7,11-12,14,23,25,27-29,31-32H,1,8-10H2,2-5H3/t14?,23-,25+/m0/s1 |
| Smiles | CC(=C)C(CCC(C)(C)O)CC1=C2C(=C(C=C1O)OC)C(=O)[C@@H]([C@H](O2)C3=C(C=C(C=C3)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all