Dictamnoside D
PubChem CID: 20055915
Connections displayed (default: 10).
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| Compound Synonyms | Dictamnoside D, MEGxp0_000847, ACon0_000421, ACon1_000688, CHEBI:181536, NCGC00169456-01, NCGC00169456-02, AN-956/21198004, (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, NCGC00169456-02_C21H38O10_(1R,2R,4aS,5S,8S,8aR)-5,8-Dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxy-2-propanyl)-8-methyldecahydro-1-naphthalenyl beta-D-glucopyranoside |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 631.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1R,2R,4aS,5S,8S,8aR)-5,8-dihydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.6 |
| Molecular Formula | C21H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WYZMMUAUJZZQCB-QGLHYGDASA-N |
| Fcsp3 | 1.0 |
| Logs | -1.43 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.707 |
| Compound Name | Dictamnoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 450.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 450.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 450.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.2763550000000004 |
| Inchi | InChI=1S/C21H38O10/c1-19(2,28)10-4-7-21(9-23)12(24)5-6-20(3,29)17(21)16(10)31-18-15(27)14(26)13(25)11(8-22)30-18/h10-18,22-29H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20+,21+/m1/s1 |
| Smiles | C[C@@]1(CC[C@@H]([C@@]2([C@@H]1[C@@H]([C@@H](CC2)C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratina Saltillensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Dictamnus Dasycarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Esenbeckia Hartmanii (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Grewia Villosa (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Salta Triflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Salvia Polystachya (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Trifolium Montanum (Plant) Rel Props:Source_db:cmaup_ingredients