CID 162948036
PubChem CID: 162948036
Connections displayed (default: 10).
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| Topological Polar Surface Area | 71.1 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 747.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C22H30O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YIFBVEVXDQLBBA-XQCMQKAVSA-N |
| Fcsp3 | 0.8181818181818182 |
| Rotatable Bond Count | 3.0 |
| Compound Name | CID 162948036 |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 390.204 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 390.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 390.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.757651200000001 |
| Inchi | InChI=1S/C22H30O6/c1-14-11-16-17-19(3,18(24)27-16)5-4-6-21(17,13-26-15(2)23)22(14)8-7-20(28-22)9-10-25-12-20/h9-10,14,16-17H,4-8,11-13H2,1-3H3/t14-,16-,17+,19+,20-,21-,22-/m1/s1 |
| Smiles | C[C@@H]1C[C@@H]2[C@H]3[C@](CCC[C@@]3([C@@]14CC[C@]5(O4)COC=C5)COC(=O)C)(C(=O)O2)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Hirsuta (Plant) Rel Props:Source_db:cmaup_ingredients