Dehydrologanin
PubChem CID: 11968402
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| Compound Synonyms | Dehydrologanin, 152-91-0, methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate, KETOLOGANIN, AKOS040735718, NCGC00384786-01, G89050 |
|---|---|
| Topological Polar Surface Area | 152.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl 7-methyl-6-oxo-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4a,5,7,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -1.7 |
| Molecular Formula | C17H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LPOVXLVQNSEZGE-ODHYQHNJSA-N |
| Fcsp3 | 0.7647058823529411 |
| Logs | -0.456 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.669 |
| Compound Name | Dehydrologanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 388.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 388.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 388.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.8657878000000006 |
| Inchi | InChI=1S/C17H24O10/c1-6-9(19)3-7-8(15(23)24-2)5-25-16(11(6)7)27-17-14(22)13(21)12(20)10(4-18)26-17/h5-7,10-14,16-18,20-22H,3-4H2,1-2H3/t6?,7?,10-,11?,12-,13+,14-,16?,17+/m1/s1 |
| Smiles | CC1C2C(CC1=O)C(=COC2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Catharanthus Roseus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Cornus Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Lindera Aggregata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Strychnos Nux-Vomica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all