Gardenoside
PubChem CID: 442423
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| Compound Synonyms | Gardenoside, 24512-62-7, UNII-INE79XNR2C, INE79XNR2C, NSC 325664, NSC-325664, Cyclopenta[c]pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-, methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(.BETA.-D-GLUCOPYRANOSYLOXY)-1,4A,7,7A-TETRAHYDRO-7-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7S,7AS)-, Cyclopenta(c)pyran-4-carboxylic acid, 1-(beta-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S-(1alpha,4aalpha,7alpha,7aalpha))-, CHEBI:5277, (1S,4aS,7S,7aS)-1-(ss-D-Glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-cyclopenta[c]pyran-4-carboxylic acid methyl ester, CYCLOPENTA(C)PYRAN-4-CARBOXYLIC ACID, 1-(BETA-D-GLUCOPYRANOSYLOXY)-1,4A,7,7A-TETRAHYDRO-7-HYDROXY-7-(HYDROXYMETHYL)-, METHYL ESTER, (1S,4AS,7S,7AS)-, methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4a,7a-dihydro-1H-cyclopenta(c)pyran-4-carboxylate, SCHEMBL306407, CHEMBL1079679, HY-N1478, methyl (1R,4aR,7R,7aR)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta(c)pyran-4-carboxylate, methyl (1R,4aR,7R,7aR)-1-(beta-D-glucopyranosyloxy)-7-hydroxy-7-(hydroxymethyl)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, AKOS037514657, AS-78852, CS-0016987, Cyclopenta(c)pyran-4-carboxylicacid, 1-(b-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-,methyl ester, (1S,4aS,7S,7aS)-, Cyclopenta[c]pyran-4-carboxylic acid, 1-(ss-D-glucopyranosyloxy)-1,4a,7,7a-tetrahydro-7-hydroxy-7-(hydroxymethyl)-, methyl ester, (1S,4aS,7S,7aS)-, Methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1,4a,7,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate, methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4aH,7aH-cyclopenta[c]pyran-4-carboxylate |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 649.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1S,4aS,7S,7aS)-7-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,7a-dihydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -2.8 |
| Molecular Formula | C17H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XJMPAUZQVRGFRE-AYDWLWLASA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -0.934 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.579 |
| Compound Name | Gardenoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 404.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.18078160000000076 |
| Inchi | InChI=1S/C17H24O11/c1-25-14(23)8-5-26-15(10-7(8)2-3-17(10,24)6-19)28-16-13(22)12(21)11(20)9(4-18)27-16/h2-3,5,7,9-13,15-16,18-22,24H,4,6H2,1H3/t7-,9-,10-,11-,12+,13-,15+,16+,17-/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C=C[C@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Genipa Americana (Plant) Rel Props:Source_db:cmaup_ingredients