Protoapigenin 4 inverted exclamation marka-O-
PubChem CID: 162911258
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| Compound Synonyms | Protoapigenin 4'-O-beta-D-glucoside, Protoapigenin 4 inverted exclamation marka-O-, A-D-glucoside, 163559-04-4, HY-N10693, CS-0634299, G88917, 5,7-dihydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]chromen-4-one |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5,7-dihydroxy-2-[1-hydroxy-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexa-2,5-dien-1-yl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.7 |
| Molecular Formula | C21H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JSUSPSWATHLLME-XGYOFUELSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -1.731 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.338 |
| Compound Name | Protoapigenin 4 inverted exclamation marka-O-, A-D-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 450.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.6673052000000008 |
| Inchi | InChI=1S/C21H22O11/c22-8-14-17(26)18(27)19(28)20(32-14)30-10-1-3-21(29,4-2-10)15-7-12(25)16-11(24)5-9(23)6-13(16)31-15/h1-7,10,14,17-20,22-24,26-29H,8H2/t10?,14-,17-,18+,19-,20-,21?/m1/s1 |
| Smiles | C1=CC(C=CC1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C3=CC(=O)C4=C(C=C(C=C4O3)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Daphne Oleoides (Plant) Rel Props:Source_db:cmaup_ingredients