(2R,3R,4S,5S,6R)-2-[[(1S,2S,4R,4aR,5R,8aS)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 163014392
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 | 652.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(1S,2S,4R,4aR,5R,8aS)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-1-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C21H36O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WJJHEMITTPIKAP-RHBYGOJHSA-N |
| Fcsp3 | 0.9047619047619048 |
| Logs | -2.094 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.155 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(1S,2S,4R,4aR,5R,8aS)-4,5-dihydroxy-2-(2-hydroxypropan-2-yl)-4a,8-dimethyl-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.381862000000001 |
| Inchi | InChI=1S/C21H36O9/c1-9-5-6-12(23)21(4)13(24)7-10(20(2,3)28)18(14(9)21)30-19-17(27)16(26)15(25)11(8-22)29-19/h5,10-19,22-28H,6-8H2,1-4H3/t10-,11+,12+,13+,14+,15+,16-,17+,18+,19-,21+/m0/s1 |
| Smiles | CC1=CC[C@H]([C@]2([C@H]1[C@@H]([C@H](C[C@H]2O)C(C)(C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Baccharis Thesioides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bonnetia Dinizii (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Glycosmis Ovoidea (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Raukaua Simplex (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Veronica Chamaedrys (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Vitex Agnus-Castus (Plant) Rel Props:Source_db:cmaup_ingredients