[(1S,3S,4S,6S,10S,11S,12R,13R)-3,6,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID: 5315330
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 743.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,3S,4S,6S,10S,11S,12R,13R)-3,6,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C22H32O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LQXDPFOVHUBZHG-XLFAGTIMSA-N |
| Fcsp3 | 0.8181818181818182 |
| Logs | -2.94 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.806 |
| Compound Name | [(1S,3S,4S,6S,10S,11S,12R,13R)-3,6,12-trihydroxy-5,5,9-trimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 392.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 392.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0612504000000005 |
| Inchi | InChI=1S/C22H32O6/c1-10-12-8-22(19(10)27)9-13(24)17-20(3,4)14(25)6-7-21(17,5)18(22)16(15(12)26)28-11(2)23/h12-18,24-26H,1,6-9H2,2-5H3/t12-,13+,14+,15-,16-,17-,18+,21?,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@@H]([C@@H]2C[C@]3([C@@H]1C4(CC[C@@H](C([C@H]4[C@H](C3)O)(C)C)O)C)C(=O)C2=C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Corydalis Pallida (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Wrightia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients