1-[(1S,3aR,4R,7S,7aS)-4-methyl-7-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
PubChem CID: 162954699
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 567.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 1-[(1S,3aR,4R,7S,7aS)-4-methyl-7-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C21H36O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | MMUCMYZIERHHHU-MBICFKORSA-N |
| Fcsp3 | 0.9523809523809524 |
| Logs | -2.648 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.019 |
| Compound Name | 1-[(1S,3aR,4R,7S,7aS)-4-methyl-7-propan-2-yl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 400.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 400.246 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 400.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6042744 |
| Inchi | InChI=1S/C21H36O7/c1-10(2)12-7-8-21(4,14-6-5-13(11(3)23)16(12)14)28-20-19(26)18(25)17(24)15(9-22)27-20/h10,12-20,22,24-26H,5-9H2,1-4H3/t12-,13+,14+,15+,16+,17+,18-,19+,20-,21+/m0/s1 |
| Smiles | CC(C)[C@@H]1CC[C@@]([C@H]2[C@H]1[C@H](CC2)C(=O)C)(C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)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