Isosakuranin
PubChem CID: 102004611
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| Compound Synonyms | Isosakuranin, 491-69-0, (2S)-5-Hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one, (S)-5-Hydroxy-2-(4-methoxyphenyl)-7-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)chroman-4-one, CHEMBL4550017, CHEBI:168532, DTXSID601317830, HY-N4296, AKOS037515034, FS-8002, DA-64565, CS-0032665, F82188, Q63409258, (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KEEWIHDTSNESJZ-ZJHVPRRPSA-N |
| Fcsp3 | 0.4090909090909091 |
| Logs | -4.468 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.257 |
| Compound Name | Isosakuranin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1851288 |
| Inchi | InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agastache Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all