Astraisoflavanin
PubChem CID: 131420
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| Compound Synonyms | Astraisoflavanin, 131749-60-5, DTXSID90157193, beta-D-Glucopyranoside, 3,4-dihydro-3-(3-hydroxy-2,4-dimethoxyphenyl)-2H-1-benzopyran-7-yl, (S)-, Mucronulatol-7-O-glucopyranoside, Mucronulatol -7-O-glucopyranoside, (2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, DTXCID5079684 |
|---|---|
| Topological Polar Surface Area | 147.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(3S)-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 1.1 |
| Molecular Formula | C23H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ABIQOWLHYABFIJ-IMVNFGOTSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.252 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.637 |
| Compound Name | Astraisoflavanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 464.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 464.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 464.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.28578630909091 |
| Inchi | InChI=1S/C23H28O10/c1-29-15-6-5-14(22(30-2)19(15)26)12-7-11-3-4-13(8-16(11)31-10-12)32-23-21(28)20(27)18(25)17(9-24)33-23/h3-6,8,12,17-18,20-21,23-28H,7,9-10H2,1-2H3/t12-,17-,18-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C(=C(C=C1)[C@@H]2CC3=C(C=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC2)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Mongholicus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients