agrimonolide-6-O-glucopyranoside
PubChem CID: 130868
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 126223-29-8, Agrimonolide-6-O-glucopyranoside, Agrimonolide 6-O-glucoside, (3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one, DTXSID20155122, Agrimonolide 6-O-, A-D-glucoside, 1H-2-Benzopyran-1-one, 6-(beta-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-(2-(4-methoxyphenyl)ethyl)-, (S)-, 1H-2-Benzopyran-1-one, 6-(beta-D-glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-, (3S)-, A-6-GP, (3S)-8-hydroxy-3-(2-(4-methoxyphenyl)ethyl)-6-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydroisochromen-1-one, Agrimonolide-6-O-beta-D-glucopyranoside, Agrimonolide6-O-glucoside, Agrimonolide 6-O--D-glucoside, DTXCID8077613, HY-N2831, AKOS032948205, DA-60850, FS-10275, CS-0023404, (3S)-6-(-D-Glucopyranosyloxy)-3,4-dihydro-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-1H-2-benzopyran-1-one, Agrimonolide 6-O--D-glucopyranoside, (3S)-8-HYDROXY-3-[2-(4-METHOXYPHENYL)ETHYL]-6-{[(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 | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 668.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3S)-8-hydroxy-3-[2-(4-methoxyphenyl)ethyl]-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydroisochromen-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C24H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GTNBYGORCDLAFG-KAJSMZSISA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -3.76 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.206 |
| Compound Name | agrimonolide-6-O-glucopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 476.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 476.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 476.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9793400705882362 |
| Inchi | InChI=1S/C24H28O10/c1-31-14-5-2-12(3-6-14)4-7-15-8-13-9-16(10-17(26)19(13)23(30)32-15)33-24-22(29)21(28)20(27)18(11-25)34-24/h2-3,5-6,9-10,15,18,20-22,24-29H,4,7-8,11H2,1H3/t15-,18+,20+,21-,22+,24+/m0/s1 |
| Smiles | COC1=CC=C(C=C1)CC[C@H]2CC3=C(C(=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)O2 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients