Goshonoside F5
PubChem CID: 13855771
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| Compound Synonyms | Goshonoside F5, CHEBI:183572, HY-N8311, NCGC00385284-01, CS-0142941, NS00097639, (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol, NCGC00385284-01_C32H54O13_(2E)-5-{(1R,4aS,5S,6R,8aS)-5-[(beta-D-Glucopyranosyloxy)methyl]-6-hydroxy-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl}-3-methyl-2-penten-1-yl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-5-[(1R,4aS,5S,6R,8aS)-6-hydroxy-5,8a-dimethyl-2-methylidene-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Is Pains | False |
| Molecular Formula | C32H54O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QIOMMMCQFIBVKA-PPQBIMEKSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 11.0 |
| Compound Name | Goshonoside F5 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 646.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 646.356 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 646.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2121802000000046 |
| Inchi | InChI=1S/C32H54O13/c1-16(10-12-42-29-27(40)25(38)23(36)19(13-33)44-29)5-7-18-17(2)6-8-21-31(18,3)11-9-22(35)32(21,4)15-43-30-28(41)26(39)24(37)20(14-34)45-30/h10,18-30,33-41H,2,5-9,11-15H2,1,3-4H3/b16-10+/t18-,19-,20-,21+,22-,23-,24-,25+,26+,27-,28-,29-,30-,31+,32-/m1/s1 |
| Smiles | C/C(=C\CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)/CC[C@@H]2C(=C)CC[C@H]3[C@]2(CC[C@H]([C@]3(C)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubus Chingii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rubus Coreanus (Plant) Rel Props:Source_db:cmaup_ingredients