Scutellarioside II
PubChem CID: 6443034
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| Compound Synonyms | Scutellarioside II, 58286-53-6, [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, beta-D-Glucopyranoside, (1aS,1bS,2S,5aR,6S,6aS)-1a,1b,2,5a,6,6a-hexahydro-6-hydroxy-1a-((((2E)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl)oxy)methyl)oxireno(4,5)cyclopenta(1,2-c)pyran-2-yl, 10-0-(E)-p-coumaroylcatalpol, ((1S,2S,4S,5S,6R,10S)-5-hydroxy-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, MEGxp0_000553, ACon1_000811, CHEBI:167794, DTXSID401346760, NCGC00169336-01, NCGC00169336-02, NS00097705, BRD-K25058470-001-01-3 |
|---|---|
| Topological Polar Surface Area | 188.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C24H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MVTLXFDHKDVAIC-LQQBYVAQSA-N |
| Fcsp3 | 0.5416666666666666 |
| Logs | -3.567 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.417 |
| Compound Name | Scutellarioside II |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 508.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.014584533333334 |
| Inchi | InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1 |
| Smiles | C1=CO[C@H]([C@H]2[C@@H]1[C@@H]([C@H]3[C@@]2(O3)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achillea Millefolium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peumus Boldus (Plant) Rel Props:Source_db:cmaup_ingredients