Iscag
PubChem CID: 126012
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| Compound Synonyms | ISCAG, 96627-12-2, 7-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one, Iso-scutellarein-7-(allosyl(1-2)glucoside), DTXSID40914410, Isoscutellarein-7-O-(allosyl(1-2)glucoside), 4H-1-Benzopyran-4-one, 7-((2-O-beta-D-allopyranosyl-beta-D-glucopyranosyl)oxy)-5,8-dihydroxy-2-(4-hydroxyphenyl)-, 5,8-Dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-7-yl 2-O-hexopyranosylhexopyranoside, 7-((2-O-beta-D-allopyranosyl-beta-D-glucopyranosyl)oxy)-5,8-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 988.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | 7-[(2S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,8-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C27H30O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PTKNECMMKRDZEG-KHMFPJBWSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -2.122 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.387 |
| Compound Name | Iscag |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 610.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 610.153 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 610.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2541790372093047 |
| Inchi | InChI=1S/C27H30O16/c28-7-15-18(33)21(36)23(38)26(41-15)43-25-22(37)19(34)16(8-29)42-27(25)40-14-6-12(32)17-11(31)5-13(39-24(17)20(14)35)9-1-3-10(30)4-2-9/h1-6,15-16,18-19,21-23,25-30,32-38H,7-8H2/t15-,16-,18-,19-,21-,22+,23-,25?,26+,27-/m1/s1 |
| Smiles | C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O[C@H]4C([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@@H]([C@@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Multiradiatus (Plant) Rel Props:Source_db:cmaup_ingredients