Isolugrandoside
PubChem CID: 5318592
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| Compound Synonyms | Isolugrandoside, 221660-27-1, HY-N12084, AKOS040763822, [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate, DA-54430, TS-10207, CS-0891540 |
|---|---|
| Topological Polar Surface Area | 266.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 953.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-4-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.0 |
| Molecular Formula | C29H36O16 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOIWQICOBJLMOP-HPIISDRLSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -1.628 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.231 |
| Compound Name | Isolugrandoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 640.2 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 640.2 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 640.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5869975333333364 |
| Inchi | InChI=1S/C29H36O16/c30-11-19-22(36)24(38)25(39)28(43-19)42-12-20-23(37)27(45-21(35)6-3-13-1-4-15(31)17(33)9-13)26(40)29(44-20)41-8-7-14-2-5-16(32)18(34)10-14/h1-6,9-10,19-20,22-34,36-40H,7-8,11-12H2/b6-3+/t19-,20-,22-,23-,24+,25-,26-,27+,28-,29-/m1/s1 |
| Smiles | C1=CC(=C(C=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients