Dictamnoside A
PubChem CID: 44560015
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| Compound Synonyms | dictamnoside A, (2R,3R,4S,5S,6R)-2-(((1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo(5.3.2.01,6)dodecan-5-yl)oxy)-6-(hydroxymethyl)oxane-3,4,5-triol, (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol, CHEMBL471091, 202278-88-4 |
|---|---|
| Topological Polar Surface Area | 149.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 644.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,4R,5R,6R,7R,10S)-10-hydroxy-4-(2-hydroxypropan-2-yl)-7-methyl-12-oxatricyclo[5.3.2.01,6]dodecan-5-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.2 |
| Is Pains | False |
| Molecular Formula | C21H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYCSHXRCGZLJNW-FPOJDZHTSA-N |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 4.0 |
| Compound Name | Dictamnoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.236 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 432.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5078620000000005 |
| Inchi | InChI=1S/C21H36O9/c1-19(2,27)10-4-7-21-9-28-20(3,6-5-12(21)23)17(21)16(10)30-18-15(26)14(25)13(24)11(8-22)29-18/h10-18,22-27H,4-9H2,1-3H3/t10-,11-,12+,13-,14+,15-,16-,17-,18+,20-,21+/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]([C@@]3([C@@H]1[C@@H]([C@@H](CC3)C(C)(C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO2)O |
| 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