(2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 145955487
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| Compound Synonyms | CHEMBL4167885, BDBM50278898 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 4.8 |
| Molecular Formula | C26H32O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CNVNZCJQODKKIF-CEMXSPGASA-N |
| Fcsp3 | 0.4230769230769231 |
| Logs | -5.561 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.165 |
| Compound Name | (2S)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2-(3-hydroxy-4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.605707909090912 |
| Inchi | InChI=1S/C26H32O7/c1-15(6-5-11-26(2,3)31)7-9-17-18(27)13-23-24(25(17)30)20(29)14-22(33-23)16-8-10-21(32-4)19(28)12-16/h7-8,10,12-13,22,27-28,30-31H,5-6,9,11,14H2,1-4H3/b15-7+/t22-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)OC)O)O)/CCCC(C)(C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients