(2R,3R,4S,5R,6R)-2-[[(2S,3S,4S,5S,6S)-6-[[(1R,2R,4aS,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-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: 162888032
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 239.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 903.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | (2R,3R,4S,5R,6R)-2-[[(2S,3S,4S,5S,6S)-6-[[(1R,2R,4aS,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-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 | -3.2 |
| Molecular Formula | C27H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MUHQVUVBSBAZQQ-LNCLTRQOSA-N |
| Fcsp3 | 0.925925925925926 |
| Logs | -1.95 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.527 |
| Compound Name | (2R,3R,4S,5R,6R)-2-[[(2S,3S,4S,5S,6S)-6-[[(1R,2R,4aS,5R,8aS)-5-hydroxy-4a-(hydroxymethyl)-2-(2-hydroxypropan-2-yl)-8-methylidene-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 | 594.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 594.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 594.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.001736200000002 |
| Inchi | InChI=1S/C27H46O14/c1-11-4-5-15(30)27(10-29)7-6-12(26(2,3)37)23(16(11)27)41-25-22(36)20(34)18(32)14(40-25)9-38-24-21(35)19(33)17(31)13(8-28)39-24/h12-25,28-37H,1,4-10H2,2-3H3/t12-,13-,14+,15-,16-,17+,18-,19+,20+,21-,22+,23+,24-,25-,27+/m1/s1 |
| Smiles | CC(C)([C@@H]1CC[C@@]2([C@@H](CCC(=C)[C@@H]2[C@H]1O[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)O)CO)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