(2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 101938835
Connections displayed (default: 10).
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| Topological Polar Surface Area | 160.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 638.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.1 |
| Molecular Formula | C21H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AMEFGWWHFLJZDB-RTBJYZFLSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -1.795 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.014 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,2R,4aS,5S,8aR)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 432.236 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 432.236 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 432.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5111620000000008 |
| Inchi | InChI=1S/C21H36O9/c1-10-4-5-13(24)21(9-23)7-6-11(20(2,3)28)18(14(10)21)30-19-17(27)16(26)15(25)12(8-22)29-19/h4,11-19,22-28H,5-9H2,1-3H3/t11-,12-,13+,14+,15-,16+,17-,18-,19+,21+/m1/s1 |
| Smiles | CC1=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 |
| 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