8-Epideoxyloganic acid
PubChem CID: 443332
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| Compound Synonyms | 8-Epideoxyloganic acid, 88668-99-9, (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, 7-Deoxy-8-epi-loganic acid, Deoxyloganate, (1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid, (1S,4aS,7R,7aR)-7-methyl-1-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-1,4a,5,6,7,7a-hexahydrocyclopenta(c)pyran-4-carboxylic acid, (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid, 7-Methyl-1-((3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy)-1H,4ah,5H,6H,7H,7ah-cyclopenta(c)pyran-4-carboxylate, 7-Methyl-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-1H,4ah,5H,6H,7H,7ah-cyclopenta[c]pyran-4-carboxylate, 8-edga, 8-Epideoxyloganicacid, C11649, 8-epi-Deoxyloganic acid, CHEBI:2314, DTXSID601347495, HY-N2772, AKOS040756370, DA-50011, MS-25691, PD196240, CS-0023281, Q27105624 |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1S,4aS,7R,7aR)-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C16H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSXFHNSGLYXPNG-PKUPRILXSA-N |
| Fcsp3 | 0.8125 |
| Logs | -1.23 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.379 |
| Compound Name | 8-Epideoxyloganic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 360.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 360.36 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.150476200000001 |
| Inchi | InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)/t6-,7-,9-,10-,11-,12+,13-,15+,16+/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)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 Caragana Sinica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Genista Tinctoria (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Incarvillea Arguta (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Saprosma Scortechinii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Tanacetum Cinerariifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Tetragonia Tetragonioides (Plant) Rel Props:Source_db:cmaup_ingredients