hydrangenol 8-O-glucoside
PubChem CID: 13962962
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| Compound Synonyms | hydrangenol 8-O-glucoside, 67600-94-6, Hydrangel 8-O-glucoside, CHEBI:68133, 3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one, hydrangenol 8-O-beta-D-glucopyranoside, CHEMBL394399, DTXSID001136569, HY-N4027, Hydrangenol 8-O--D-glucopyranoside, AKOS032948777, FS-8948, DA-54149, CS-0024476, Q27136625, 3-(4-Hydroxyphenyl)-1-oxo-3,4-dihydro-1H-isochromen-8-yl beta-D-glucopyranoside, 8-(I(2)-D-Glucopyranosyloxy)-3,4-dihydro-3-(4-hydroxyphenyl)-1H-2-benzopyran-1-one, 3-(4-HYDROXYPHENYL)-8-{[(2S,3R,4S,5S,6R)-3,4,5-TRIHYDROXY-6-(HYDROXYMETHYL)OXAN-2-YL]OXY}-3,4-DIHYDRO-2-BENZOPYRAN-1-ONE |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 3-(4-hydroxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.8 |
| Molecular Formula | C21H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKTPWMTZNXOEIV-VRKGAULQSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.587 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.599 |
| Compound Name | hydrangenol 8-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 418.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 418.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 418.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9826675999999996 |
| Inchi | InChI=1S/C21H22O9/c22-9-15-17(24)18(25)19(26)21(30-15)29-13-3-1-2-11-8-14(28-20(27)16(11)13)10-4-6-12(23)7-5-10/h1-7,14-15,17-19,21-26H,8-9H2/t14?,15-,17-,18+,19-,21-/m1/s1 |
| Smiles | C1C(OC(=O)C2=C1C=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hydrangea Macrophylla (Plant) Rel Props:Source_db:npass_chem_all