(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8R,8aR)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 21592257
Connections displayed (default: 10).
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| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 892.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8R,8aR)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.1 |
| Molecular Formula | C27H48O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZXPNGVZPETVHKU-JAMAABBFSA-N |
| Fcsp3 | 1.0 |
| Logs | -1.738 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.356 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(1R,2R,4aS,5S,8R,8aR)-5,8-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.304 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.118035400000003 |
| Inchi | InChI=1S/C27H48O14/c1-25(2,36)11-5-7-26(3)14(29)6-8-27(4,37)22(26)21(11)41-24-20(35)18(33)16(31)13(40-24)10-38-23-19(34)17(32)15(30)12(9-28)39-23/h11-24,28-37H,5-10H2,1-4H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22+,23+,24+,26-,27-/m1/s1 |
| Smiles | C[C@]12CC[C@H]([C@H]([C@@H]1[C@](CC[C@@H]2O)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)C(C)(C)O |
| Nring | 4.0 |
| 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