(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 162943186
Connections displayed (default: 10).
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| Topological Polar Surface Area | 259.0 |
|---|---|
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 909.0 |
| 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,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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.8 |
| Molecular Formula | C27H48O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MGSRGGLQSUEKBX-OIFIDTGKSA-N |
| Fcsp3 | 1.0 |
| Logs | -3.711 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.149 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6R)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 612.299 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 612.299 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 612.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7291292000000031 |
| Inchi | InChI=1S/C27H48O15/c1-25(2,37)11-4-7-27(10-29)14(30)5-6-26(3,38)22(27)21(11)42-24-20(36)18(34)16(32)13(41-24)9-39-23-19(35)17(33)15(31)12(8-28)40-23/h11-24,28-38H,4-10H2,1-3H3/t11-,12-,13-,14+,15-,16-,17+,18+,19-,20-,21-,22-,23+,24+,26+,27+/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[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)CO)O)O |
| Nring | 6.0 |
| 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